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scarletwine铜虫 (小有名气)
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[交流]
求改CIF错误
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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 = 1.744 Measured density = 0.000 REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 2793 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4117 Completeness (_total/calc) 67.84% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.68 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.68 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed ____________________________________________________ Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H8C .. H14C .. 1.97 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H10E .. H13A .. 1.77 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C10 .. C10 .. 3.09 Ang. |
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4楼2009-03-12 12:55:46
paopaomeng
铁杆木虫 (著名写手)
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waiy2001(金币+1,VIP+0): 3-10 22:31
scarletwine(金币+2,VIP+0):非常感谢 3-12 09:48
waiy2001(金币+1,VIP+0): 3-10 22:31
scarletwine(金币+2,VIP+0):非常感谢 3-12 09:48
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EXPT005_ALERT_1_A _exptl_crystal_description is missing Crystal habit description. The following tests will not be performed. CRYSR_01 晶体的形状，例如： _exptl_crystal_description block 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 晶体的颜色，例如： _exptl_crystal_colour 'light yellow' DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density lies outside the range 0.80 <> 1.20 Calculated density = 1.744 Measured density = 0.000 改成： _exptl_crystal_density_meas ? REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 2793 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4117 Completeness (_total/calc) 67.84% 你的完整度太低 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.68 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.68 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed 改成： _refine_ls_hydrogen_treatment constr ____________________________________________________ Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H8C .. H14C .. 1.97 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H10E .. H13A .. 1.77 Ang. PLAT432_ALERT_2_B Short Inter X...Y Contact C10 .. C10 .. 3.09 Ang. 这些错误要加命令修改，不太好弄 |
2楼2009-03-10 12:25:44
zhaoyangqufu
至尊木虫 (知名作家)
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3楼2009-03-10 14:33:59
zhaoyangqufu
至尊木虫 (知名作家)
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5楼2009-03-12 14:27:36
