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剑硕木虫 (小有名气)
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[求助]
求ccdc号为839235的cif文件
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| 求ccdc号为839235的cif文件 |
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剑硕
木虫 (小有名气)
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为什么没有一下这些内容？能不能帮我找到？ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.448(3) _cell_length_b 7.000(2) _cell_length_c 14.702(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.784(4) _cell_angle_gamma 90.00 _cell_volume 940.2(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5197 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 27.420 _exptl_crystal_description Prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.958 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 556 _exptl_absorpt_coefficient_mu 1.416 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.672 _exptl_absorpt_correction_T_max 0.753 _exptl_absorpt_process_details '(SADABS; Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini R Ultra' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% ? _diffrn_reflns_number 7881 _diffrn_reflns_av_R_equivalents 0.0525 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.42 _reflns_number_total 2126 _reflns_number_gt 1561 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction 'SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 2002) and <i>DIAMOND</i> (Brandenburg, 1999)' _computing_publication_material 'SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.3392P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2126 _refine_ls_number_parameters 153 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0367 _refine_ls_wR_factor_ref 0.0984 _refine_ls_wR_factor_gt 0.0863 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn01 Mn -0.38635(5) -0.30771(7) -0.02532(3) 0.01851(16) Uani 1 1 d . . . C1 C -0.3265(3) 0.0345(5) -0.1359(2) 0.0233(7) Uani 1 1 d . . . H1A H -0.4239 0.0646 -0.1404 0.028 Uiso 1 1 calc R . . C2 C -0.1027(3) 0.0590(4) -0.1506(2) 0.0192(7) Uani 1 1 d . . . C3 C 0.0303(3) 0.1161(5) -0.1671(2) 0.0206(7) Uani 1 1 d . . . H3 H 0.0388 0.2300 -0.1979 0.025 Uiso 1 1 calc R . . C4 C 0.1485(3) -0.0039(4) -0.1359(2) 0.0176(6) Uani 1 1 d . . . C5 C 0.2874(3) 0.0597(4) -0.1609(2) 0.0188(7) Uani 1 1 d . . . C6 C 0.1355(3) -0.1785(4) -0.0900(2) 0.0183(6) Uani 1 1 d . . . C7 C 0.2674(3) -0.3028(5) -0.0533(2) 0.0214(7) Uani 1 1 d . . . C8 C 0.0017(3) -0.2324(4) -0.0741(2) 0.0193(7) Uani 1 1 d . . . H8 H -0.0074 -0.3470 -0.0440 0.023 Uiso 1 1 calc R . . C9 C -0.1179(3) -0.1113(4) -0.1039(2) 0.0174(6) Uani 1 1 d . . . N1 N -0.2365(3) 0.1473(4) -0.1703(2) 0.0243(6) Uani 1 1 d . . . H1 H -0.2589 0.2543 -0.1991 0.029 Uiso 1 1 calc R . . N2 N -0.2629(3) -0.1227(4) -0.09521(19) 0.0206(6) Uani 1 1 d . . . O1 O 0.3588(2) 0.1971(3) -0.11546(16) 0.0243(5) Uani 1 1 d . . . O2 O 0.3172(2) -0.0193(3) -0.22990(16) 0.0292(6) Uani 1 1 d . . . O3 O 0.3919(2) -0.2282(3) -0.04310(16) 0.0284(6) Uani 1 1 d . . . O4 O 0.24474(19) -0.4733(3) -0.03298(13) 0.0351(6) Uani 1 1 d . . . OW1 O -0.47997(19) -0.4785(3) -0.15036(13) 0.0360(6) Uani 1 1 d RD . . H1C H -0.5309 -0.5523 -0.1465 0.12(2) Uiso 1 1 d RD . . H1D H -0.4351 -0.4828 -0.1857 0.050(13) Uiso 1 1 d RD . . |
3楼2013-08-07 16:07:17