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[求助]
求Co-gallate的cif文件已有1人参与
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| Co-gallate单晶 CCDC号:1963019，为什么官网下载下来的，在diamond上面打开是空的，求Co-gallate的cif文件 |
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wangyikeco
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感谢参与，应助指数 +1
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data_COGALLATE_publ _audit_creation_method "from EXP file using GSAS2CIF" _audit_creation_date 2019-12-17T15:01 _exptl_crystal_description crystallite _pd_phase_name Co-gallate _cell_length_a 15.2707(7) _cell_length_b 15.2707 _cell_length_c 10.1072(6) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_volume 2041.17(17) _cell_measurement_temperature 298 _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M "P 31" loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,x-y,+z+1/3 3 y-x,-x,+z+2/3 # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity O O1 0.5513(7) 0.3153(6) 0.5478(9) 1.0 Uiso 0.03591 3 O O2 0.1756(7) 0.0743(6) 0.3914(9) 1.0 Uiso 0.03591 3 O O3 0.0691(7) 0.0564(6) 0.6058(9) 1.0 Uiso 0.03591 3 C C4 0.2310(7) 0.1279(6) 0.5011(9) 1.0 Uiso 0.03276 3 C C5 0.3358(7) 0.1842(6) 0.5092(9) 1.0 Uiso 0.03276 3 C C6 0.1696(7) 0.1165(6) 0.6110(9) 1.0 Uiso 0.03276 3 C C7 0.3810(7) 0.2292(6) 0.6310(9) 1.0 Uiso 0.03276 3 C C8 0.4921(7) 0.2798(6) 0.6496(9) 1.0 Uiso 0.03276 3 H H9 0.3826(7) 0.1896(6) 0.4244(9) 1.0 Uiso 0.04625 3 H H10 0.2187(7) 0.0801(6) 0.3168(9) 1.0 Uiso 0.04625 3 O O11 0.1481(7) 0.1551(6) 0.8290(9) 1.0 Uiso 0.03591 3 O O12 0.5244(7) 0.2845(6) 0.7669(9) 1.0 Uiso 0.03591 3 C C13 0.2162(7) 0.1671(6) 0.7291(9) 1.0 Uiso 0.03276 3 C C14 0.3207(7) 0.2210(6) 0.7413(9) 1.0 Uiso 0.03276 3 H H15 0.1689(7) 0.1420(6) 0.9165(9) 1.0 Uiso 0.04625 3 H H16 0.3568(7) 0.2556(6) 0.8351(9) 1.0 Uiso 0.04625 3 O O17 0.3825(9) 0.5899(8) 1.0130(10) 1.0 Uiso 0.03591 3 C C18 0.4815(9) 0.5309(8) 1.1111(10) 1.0 Uiso 0.03276 3 C C19 0.4239(9) 0.5851(8) 1.1191(10) 1.0 Uiso 0.03276 3 H H20 0.5162(9) 0.5767(8) 0.9061(10) 1.0 Uiso 0.04625 3 O O21 0.6074(9) 0.4656(8) 0.8459(10) 1.0 Uiso 0.03591 3 O O22 0.5852(9) 0.3336(8) 1.0329(10) 1.0 Uiso 0.03591 3 C C23 0.5611(9) 0.4687(8) 0.9631(10) 1.0 Uiso 0.03276 3 C C24 0.5205(9) 0.5303(8) 0.9852(10) 1.0 Uiso 0.03276 3 C C25 0.5574(9) 0.4014(8) 1.0605(10) 1.0 Uiso 0.03276 3 H H26 0.5922(9) 0.4984(8) 0.7737(10) 1.0 Uiso 0.04625 3 O O27 0.4137(9) 0.6234(8) 1.2275(10) 1.0 Uiso 0.05591 3 H H28 0.4590(9) 0.4760(8) 1.3139(10) 1.0 Uiso 0.04625 3 O O29 0.5338(9) 0.3441(8) 1.2771(10) 1.0 Uiso 0.03591 3 C C30 0.5261(9) 0.4092(8) 1.1898(10) 1.0 Uiso 0.03276 3 C C31 0.4881(9) 0.4737(8) 1.2161(10) 1.0 Uiso 0.03276 3 H H32 0.5315(9) 0.3556(8) 1.3755(10) 1.0 Uiso 0.04625 3 O O33 0.8561(8) 0.9210(7) 0.4879(13) 1.0 Uiso 0.03591 3 O O34 0.4586(8) 0.6642(7) 0.4793(13) 1.0 Uiso 0.03591 3 O O35 0.4084(8) 0.6749(7) 0.7237(13) 1.0 Uiso 0.03591 3 C C36 0.5388(8) 0.7187(7) 0.5641(13) 1.0 Uiso 0.03276 3 C C37 0.6406(8) 0.7704(7) 0.5286(13) 1.0 Uiso 0.03276 3 C C38 0.5068(8) 0.7204(7) 0.6954(13) 1.0 Uiso 0.03276 3 C C39 0.7138(8) 0.8198(7) 0.6280(13) 1.0 Uiso 0.03276 3 C C40 0.8240(8) 0.8744(7) 0.5970(13) 1.0 Uiso 0.03276 3 H H41 0.6639(8) 0.7718(7) 0.4262(13) 1.0 Uiso 0.04625 3 H H42 0.4726(8) 0.6722(7) 0.3805(13) 1.0 Uiso 0.04625 3 O O43 0.5439(8) 0.7818(7) 0.9132(13) 1.0 Uiso 0.03591 3 O O44 0.8841(8) 0.8725(7) 0.6862(13) 1.0 Uiso 0.05591 3 C C45 0.5818(8) 0.7759(7) 0.7905(13) 1.0 Uiso 0.03276 3 C C46 0.6841(8) 0.8208(7) 0.7598(13) 1.0 Uiso 0.03276 3 H H47 0.5982(8) 0.8321(7) 0.9687(13) 1.0 Uiso 0.04625 3 H H48 0.7417(8) 0.8602(7) 0.8356(13) 1.0 Uiso 0.04625 3 Co Co49 0.0021(14) 0.0121(12) 0.7504(18) 1.0 Uiso 0.00531 3 Co Co50 0.3691(13) 0.7033(13) 0.8929(18) 1.0 Uiso 0.00531 3 Co Co51 0.6447(18) 0.3372(16) 0.8471(20) 1.0 Uiso 0.00531 3 _chemical_formula_sum "C7 H4 Co O5" _chemical_formula_weight 227.04 _cell_formula_units_Z 9 # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C8 1.29678(5) . 1_555 N O2 C4 1.38636(5) . 1_555 N O2 H10 0.97580(4) . 1_555 N O3 C6 1.33801(6) . 1_555 N C4 C5 1.38928(6) . 1_555 N C4 C6 1.40744(5) . 1_555 N C5 C7 1.41144(6) . 1_555 N C5 H9 1.09216(4) . 1_555 N C6 C13 1.40667(6) . 1_555 N C7 C8 1.48219(6) . 1_555 N C7 C14 1.41147(5) . 1_555 N C8 O12 1.27275(6) . 1_555 N O11 C13 1.39434(5) . 1_555 N O11 H15 0.99378(5) . 1_555 N C13 C14 1.38658(6) . 1_555 N C14 H16 1.09113(5) . 1_555 N O17 C19 1.26573(5) . 1_555 N C18 C19 1.48099(6) . 1_555 N C18 C24 1.40687(7) . 1_555 N C18 C31 1.41007(5) . 1_555 N C19 O27 1.28738(5) . 1_555 N O21 C23 1.39186(6) . 1_555 N O21 H26 0.97548(4) . 1_555 N O22 C25 1.33033(5) . 1_555 N C23 C24 1.37915(6) . 1_555 N C23 C25 1.40429(5) . 1_555 N C24 H20 1.09064(4) . 1_555 N C25 C30 1.41663(7) . 1_555 N O29 C30 1.37759(5) . 1_555 N O29 H32 1.01321(6) . 1_555 N C30 C31 1.39549(6) . 1_555 N C31 H28 1.09220(5) . 1_555 N O33 C40 1.27080(6) . 1_555 N O34 C36 1.38168(5) . 1_555 N O34 H42 1.01593(6) . 1_555 N O35 C38 1.33359(5) . 1_555 N C36 C37 1.39246(6) . 1_555 N C36 C38 1.41988(7) . 1_555 N C37 C39 1.40874(5) . 1_555 N C37 H41 1.09155(6) . 1_555 N C38 O35 1.33359(5) . 1_555 N C38 C45 1.40785(5) . 1_555 N C39 C40 1.48975(6) . 1_555 N C39 C46 1.40988(7) . 1_555 N C40 O44 1.29752(5) . 1_555 N O43 C45 1.39048(6) . 1_555 N O43 H47 0.977020(30) . 1_555 N C45 C46 1.39158(6) . 1_555 N C46 C39 1.40988(7) . 1_555 N C46 C45 1.39158(6) . 1_555 N C46 H48 1.09200(4) . 1_555 N Co49 O2 2.207(20) . 2_555 N Co49 O3 1.718(16) . 1_555 N Co49 O3 2.108(17) . 2_555 N Co49 O11 2.345(16) . 1_555 N Co49 O33 2.159(22) . 2_655 N Co49 O44 2.091(16) . 1_445 N Co50 O17 2.206(16) . 1_555 N Co50 O27 2.183(22) . 3_564 N Co50 O34 1.887(22) . 2_665 N Co50 O35 1.932(14) . 1_555 N Co50 O35 1.930(15) . 2_665 N Co50 O43 2.325(16) . 1_555 N Co51 O1 1.954(20) . 2_655 N Co51 O12 1.789(25) . 1_555 N Co51 O21 2.300(16) . 1_555 N Co51 O22 2.075(17) . 1_555 N Co51 O22 2.064(20) . 3_664 N Co51 O29 2.500(29) . 3_664 N loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C8 O1 Co51 134.5(7) 1_555 . 3_664 N C4 O2 H10 112.3450(34) 1_555 . 1_555 N O2 C4 C5 125.8711(14) 1_555 . 1_555 N O2 C4 C6 112.7276(34) 1_555 . 1_555 N C5 C4 C6 121.3430(20) 1_555 . 1_555 N C4 C5 C7 118.9948(12) 1_555 . 1_555 N C4 C5 H9 120.5550(19) 1_555 . 1_555 N C7 C5 H9 120.3377(32) 1_555 . 1_555 N O3 C6 C4 121.1913(18) 1_555 . 1_555 N O3 C6 C13 120.1861(14) 1_555 . 1_555 N C4 C6 C13 118.5910(32) 1_555 . 1_555 N C5 C7 C8 121.2257(9) 1_555 . 1_555 N C5 C7 C14 120.4358(32) 1_555 . 1_555 N C8 C7 C14 118.1983(23) 1_555 . 1_555 N O1 C8 C7 119.6597(24) 1_555 . 1_555 N O1 C8 O12 123.0544(32) 1_555 . 1_555 N C7 C8 O12 117.2758(8) 1_555 . 1_555 N C13 O11 H15 112.2563(35) 1_555 . 1_555 N C8 O12 Co51 136.9(6) 1_555 . 1_555 N C6 C13 O11 113.7133(32) 1_555 . 1_555 N C6 C13 C14 121.1831(11) 1_555 . 1_555 N O11 C13 C14 125.0836(22) 1_555 . 1_555 N C7 C14 C13 119.2626(21) 1_555 . 1_555 N C7 C14 H16 119.5594(32) 1_555 . 1_555 N C13 C14 H16 121.1630(11) 1_555 . 1_555 N C19 C18 C24 115.1736(11) 1_555 . 1_555 N C19 C18 C31 123.4764(19) 1_555 . 1_555 N C24 C18 C31 120.9695(31) 1_555 . 1_555 N O17 C19 C18 116.0130(19) 1_555 . 1_555 N O17 C19 O27 121.2092(33) 1_555 . 1_555 N C18 C19 O27 122.7563(14) 1_555 . 1_555 N C23 O21 H26 111.3994(35) 1_555 . 1_555 N O21 C23 C25 114.0408(31) 1_555 . 1_555 N C24 C23 C25 121.2244(24) 1_555 . 1_555 N C18 C24 H20 119.6797(31) 1_555 . 1_555 N C18 C24 C23 119.1624(6) 1_555 . 1_555 N H20 C24 C23 121.1358(25) 1_555 . 1_555 N O22 C25 C23 120.7055(27) 1_555 . 1_555 N O22 C25 C30 120.79480(30) 1_555 . 1_555 N C23 C25 C30 118.4772(30) 1_555 . 1_555 N C30 O29 H32 118.7912(28) 1_555 . 1_555 N C25 C30 O29 112.0713(31) 1_555 . 1_555 N C25 C30 C31 120.7841(5) 1_555 . 1_555 N O29 C30 C31 127.0744(26) 1_555 . 1_555 N C18 C31 H28 120.3899(31) 1_555 . 1_555 N C18 C31 C30 118.5567(27) 1_555 . 1_555 N H28 C31 C30 120.9054(5) 1_555 . 1_555 N C36 O34 H42 117.8174(27) 1_555 . 1_555 N O34 C36 C37 125.7528(29) 1_555 . 1_555 N O34 C36 C38 112.4059(30) 1_555 . 1_555 N C37 C36 C38 121.80640(10) 1_555 . 1_555 N C36 C37 C39 118.8353(30) 1_555 . 1_555 N C36 C37 H41 121.1(13) 1_555 . 1_555 N C39 C37 H41 120.1122(30) 1_555 . 1_555 N O35 C38 C36 119.96680(30) 1_555 . 1_555 N O35 C38 C45 122.2168(27) 1_555 . 1_555 N C36 C38 C45 117.7167(30) 1_555 . 1_555 N C37 C39 C40 121.4535(28) 1_555 . 1_555 N C37 C39 C46 120.4024(30) 1_555 . 1_555 N C40 C39 C46 118.12400(20) 1_555 . 1_555 N O33 C40 C39 120.49070(20) 1_555 . 1_555 N O33 C40 O44 122.3990(26) 1_555 . 1_555 N C39 C40 O44 117.1077(24) 1_555 . 1_555 N C45 O43 H47 110.2394(27) 1_555 . 1_555 N C38 C45 O43 114.0788(31) 1_555 . 1_555 N C38 C45 C46 121.3198(27) 1_555 . 1_555 N O43 C45 C46 124.5967(4) 1_555 . 1_555 N C39 C46 C45 119.53780(20) 1_555 . 1_555 N C39 C46 H48 119.6318(30) 1_555 . 1_555 N C45 C46 H48 120.7597(28) 1_555 . 1_555 N O3 Co49 O3 159.9(9) 1_555 . 2_555 N O3 Co49 O44 100.2(9) 1_555 . 1_445 N O3 Co49 O44 97.7(9) 2_555 . 1_445 N O34 Co50 O35 90.7(7) 2_665 . 1_555 N O34 Co50 O35 86.5(9) 2_665 . 2_665 N O35 Co50 O35 176.9(11) 1_555 . 2_665 N O1 Co51 O12 112.4(12) 2_655 . 1_555 N O1 Co51 O22 97.2(8) 2_655 . 1_555 N O1 Co51 O22 97.3(9) 2_655 . 3_664 N O12 Co51 O22 93.5(9) 1_555 . 1_555 N O12 Co51 O22 104.6(10) 1_555 . 3_664 N O22 Co51 O22 150.4(13) 1_555 . 3_664 N loop_ _atom_type_symbol _atom_type_number_in_cell _atom_type_scat_length_neutron _atom_type_scat_source O 45.0 0.5803 International_Tables_Vol_C C 63.0 0.6646 International_Tables_Vol_C H 36.0 -0.3739 International_Tables_Vol_C Co 9.0 0.2490 International_Tables_Vol_C _diffrn_radiation_probe neutron _diffrn_measurement_device_type 'BT-1 neutron powder diffractometer' _diffrn_radiation_wavelength 2.0772 _diffrn_ambient_temperature 298 _pd_proc_ls_prof_R_factor 0.0146 _pd_proc_ls_prof_wR_factor 0.0177 _pd_proc_ls_prof_wR_expected 0.0155 _refine_ls_R_Fsqd_factor 0.13107 _refine_ls_shift/su_max 0.04 _refine_ls_shift/su_mean 0.01 _computing_structure_refinement GSAS _refine_ls_number_parameters 22 _refine_ls_goodness_of_fit_all 1.18 _refine_ls_number_restraints 17 _refine_ls_matrix_type full _exptl_absorpt_correction_T_min 1.00000 _exptl_absorpt_correction_T_max 1.00000 _gsas_exptl_extinct_corr_T_min 1.00000 _gsas_exptl_extinct_corr_T_max 1.00000 _pd_proc_ls_peak_cutoff 0.00500 _pd_proc_info_datetime 2019-12-17T15:01:53 _pd_calc_method "Rietveld Refinement" _pd_meas_2theta_range_min 3.0 _pd_meas_2theta_range_max 166.25 _pd_meas_2theta_range_inc 0.05 _pd_proc_2theta_range_min 3.0149 _pd_proc_2theta_range_max 166.2649 _pd_proc_2theta_range_inc 0.05 _pd_meas_number_of_points 3266 _pd_proc_number_of_points 3266 _reflns_number_total 1202 _reflns_limit_h_min 0 _reflns_limit_h_max 14 _reflns_limit_k_min -6 _reflns_limit_k_max 7 _reflns_limit_l_min -9 _reflns_limit_l_max 9 _reflns_d_resolution_high 1.063 _reflns_d_resolution_low 13.225 #--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--# |
2楼2023-12-11 01:23:33