Cage Based Crystalline Covalent Organic Frameworks.
Ma, Jian-Xin; Li, Jian; Chen, Yi-Fan; Ning, Rui; Ao, Yu-Fei; Liu, Jun-Min; Sun, Junliang; Wang, De-Xian; Wang, Qi-Qiang; Journal of the American Chemical Society 141 (2019) 3843–3848; doi:10.1021/jacs.9b00665

data_4128508
_publ_section_title
;
 Cage Based Crystalline Covalent Organic Frameworks.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3843
_journal_page_last               3848
_journal_paper_doi               10.1021/jacs.9b00665
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C42 H21 N9 O9, 2(C H2 Cl2)'
_chemical_formula_sum            'C44 H25 Cl4 N9 O9'
_chemical_formula_weight         965.53
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
_audit_creation_date             2017-01-03
_audit_creation_method
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Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
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_cell_angle_alpha                91.0440(10)
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_cell_length_a                   12.538(3)
_cell_length_b                   18.879(4)
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_cell_measurement_reflns_used    10786
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4820
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_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
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_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
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'SHELXT (Sheldrick, 2014)'
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_diffrn_ambient_temperature      173.1500
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_diffrn_measurement_details
;
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 270.0000
	             XTD: 44.9254
	          2theta: -19.8794
scan:
	Number of images: 360
	           Slice: -110.0000 - 70.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9254
	          2theta: -19.8794
scan:
	Number of images: 278
	           Slice: -77.0000 - 62.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9254
	          2theta: -19.8794
scan:
	Number of images: 242
	           Slice: -80.0000 - 41.0000
	     Image width: 0.5000
	        Exp time: 8.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9254
	          2theta: -19.8794
;
_diffrn_measurement_device
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Saturn724+ (2x2 bin mode)
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_diffrn_measurement_device_details
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AFC10: Fixed Chi 2 circle
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_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0554
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.085
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0000
_diffrn_source_power             1.2000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       Block
_exptl_crystal_F_000             1968
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_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.133
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+9.3519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                16126
_reflns_number_total             19373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00665_si_001.cif
_cod_data_source_block           mx5487
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4251.5(13)
_cod_database_code               4128508
_diffrn_number_total             19385
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C46(H46A,H46B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C7A(H7A), C9A(H9A), C17A(H17A), C19A(H19A), C21A(H21A), C23A(H23A),
 C24A(H24A), C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A),
 C33A(H33A), C34A(H34A), C35A(H35A), C37A(H37A), C38A(H38A), C40A(H40A),
 C41A(H41A), C42A(H42A), C5(H5), C7(H7), C9(H9), C17(H17), C19(H19), C21(H21),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C33(H33),
  C34(H34), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42)
;
_shelx_res_checksum              91723
_shelx_hkl_checksum              91226
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'