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_diffrn_measured_fraction_theta_full Low ....... 0.93
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No su's on H-atoms, but refinement reported as . mixed
±¨¸æÖÐÏÔʾ¶Ô H Ô­×ÓµÄÐÞÕý·½·¨ÊÇ»ìºÏģʽµ«Ã»ÓÐÁгö H Ô­×ÓÏà¹ØµÄÆ«²î¡£
½â¾ö·½·¨£º°Ñ.CIF ÖÐµÄ "mixed" ¸Ä³É "constr" ¾Í¿ÉÒÔÁË¡£

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CIF Contains no X-H Bonds ...................... ?
CIF Contains no X-Y-H or H-Y-H Angles .......... ?
½â¾ö·½·¨£ºÔÚ ins ÎļþÖн« Bond ¸ÄΪ Bond $h ÃüÁî,ÔÙÔÚ XL Öо«ÐÞһϾͿÉÒÔ
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PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.37
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PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 7.95 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 7.78 Ratio
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DENSX01_ALERT_1_A The ratio of the calculated to measured crystal density
lies outside the range 0.80 <> 1.20
Calculated density = 1.753
Measured density = 0.000
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
½â¾ö·½·¨£ºÔÚ cif Àォ_exptl_crystal_density_meas 0
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½«_refine_ls_hydrogen_treatment mixed
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PLAT211_ALERT_2_A ADP of Atom C3 is NPD ..................... ?
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Hirshfeld Test Diff for C1 - C2 .. 7.53 su
½â¾ö·½·¨£ºins ÎļþÀï¼ÓÈë delu 0.02 c1 c2
£¨delu ÏÞÖÆËùÖ¸¶¨µÄÔ­×Ó¾ßÓнӽüÖ¸¶¨·¶Î§ÄÚµÄλÒƲÎÊý£©

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PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ?
PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.11
½â¾ö·½·¨£ºÖ÷ҪעÒâ cif ÎļþÖеÄÒÔÏÂÕ⼸ÐУ¬_exptl_absorpt_correction_type Õâ
Ò»ÏîÖ»Òª×öÁË xcif ¾ÍÒ»°ã»á×Ô¶¯Ìî 'Multi-scan'£¬ÄãÒ²¿É¸ù¾Ý×Ô¼ºµÄУÕý·½·¨À´
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PLAT220_ALERT_2_B Large
Non-Solvent C Ueq(max)/Ueq(min) ... 3.83 Ratio
½â¾ö·½·¨£ºsimu 0.01 0.02 3.8 $c
£¨simu ÏÞÖÆÔÚÒ»¶¨·¶Î§ÄÚµÄÔ­×Ó¾ßÓÐÏàͬµÄλÒƲÎÊý£©

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Parameter .............. ?
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1. Èç¹ûÓÐÊÖÐÔÇÒÓÐÖØÔ­×Ó£¬ÄÇÔÚÐÞÕýÖмÓÈë Flack Ö¸ÁÐÞÕýºóÖØвúÉú CIF¡£
2. Èç¹ûûÓÐÊÖÐÔ£¬»òÓÐÊÖÐÔµ«Óà Mo °Ð×öСÓÚ Si ÔªËصĽṹ£¬Ôò¿ÉÔÚ CIF µÄÔ­
×ÓÐÅÏ¢ÕâÒ»À¸µÄ×îºóÃæÌí¼ÓÒ»¾ä»°£¬ÈçÏÂËùʾ£º
_chemical_formula_sum 'C10 H18 O5 '
_chemical_formula_moiety 'C10 H18 O5 '
_chemical_formula_weight 218.25
_chemical_melting_point ?
_chemical_absolute_configuration ' unk '
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Ò»¸ö B Àà´íÎó£ºMerging of Friedel Pairs is STRONGLY Indicated
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ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type
has not been identified. See test ABSTY_01.
½â¾ö·½·¨£ºThe absorption correction should be one of the following
* none
* analytical
* integration
* numerical
* gaussian
* empirical
* psi-scan
* multi-scan
* refdelf
* sphere
* cylinder

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Alert level A
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00
Sigma
Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zn -- O1 .. 21.64
su
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zn -- O2 .. 12.23 su
½â¾ö·½·¨£ºµÚÒ»¸öÎÊÌâÔÚ INS ÎļþÖÐ°Ñ EXTI ÕâÐÐÃüÁîɾµôÔÙÐ޾ͿÉÒÔÁË
ºóÁ½¸ö B Àà´íÎó¿ÉÒÔÔÚ-lst ÎļþÖÐ BOND µÄÏÂÒ»ÐÐʹÓÃÈçдÃüÁȻºó¾«ÐÞ£º
ELMU Zn O1 Zn O2
SIMU 0.007 0.001 Zn O1 Zn O2
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3Â¥: Originally posted by lich666 at 2016-03-22 22:05:43
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