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18冠6

金虫 (小有名气)

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[交流] 【求助】请求高手改正错误

Alert level A
EXPT005_ALERT_1_A  _exptl_crystal_description is missing
         Crystal habit description.
         The following tests will not be performed.
         CRYSR_01
EXPT010_ALERT_1_A  _exptl_crystal_colour (_pd_char_colour for powder) is missing
         Crystal colour.
         The following tests will not be performed.
         CRYSC_01
DENSX01_ALERT_1_A  The ratio of the calculated to measured crystal density
         lies outside the range 0.80 <> 1.20
         Calculated density =    1.475
         Measured density =    0.000
SYMMG02_ALERT_1_A       The _symmetry_equiv_pos_as_xyz values are inconsistent
                  with the H-M symbol given
         From the CIF: _symmetry_equiv_pos_as_xyz
                                          x, y, z
                                          -x, y, -z+1/2
                                          x+1/2, y+1/2, z
                                          -x+1/2, y+1/2, -z+1/2
                                          -x, -y, -z
                                          x, -y, z-1/2
                                          -x+1/2, -y+1/2, -z
                                          x+1/2, -y+1/2, z-1/2
         These symops generate the Hall space group symbol -c_2yc
         From the CIF: _symmetry_space_group_name_H-M    cc
         From the xyz: _symmetry_space_group_name_H-M    c_1_2/c_1
                  ALERT    8 symops in cif,    4 symops generated
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......    0.94
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .    mixed
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......       O4
--------------------------------------------------------------------------------Alert level B
PLAT391_ALERT_3_B Deviating Methyl C18    H-C-H Bond Angle ......       121 Deg.
PLAT391_ALERT_3_B Deviating Methyl C18    H-C-H Bond Angle ......       95 Deg.

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