Multicomponent Metal‒Organic Frameworks as Defect-Tolerant Materials
Lee, Seok J.; Doussot, Celine; Baux, Anthony; Liu, Lujia; Jameson, Geoffrey B.; Richardson, Christopher; Pak, Joshua J.; Trousselet, Fabien; Coudert, François-Xavier; Telfer, Shane G.; Chemistry of Materials 28 (2016) 368–; doi:10.1021/acs.chemmater.5b04306

data_4002647
_publ_section_title
;
 Multicomponent Metal--Organic Frameworks as Defect-Tolerant Materials
;
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              368
_journal_paper_doi               10.1021/acs.chemmater.5b04306
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C36 H26 N3.33 O8 Zn2'
_chemical_formula_weight         764.01
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
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_cell_length_b                   32.8962(8)
_cell_length_c                   40.309(3)
_cell_measurement_reflns_used    34759
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      6.6
_cell_volume                     37777(3)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Image plate'
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            81349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_max         72.093
_diffrn_reflns_theta_min         6.589
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_ls_restrained_S_all      1.228
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3194
_refine_ls_wR_factor_ref         0.3445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11779
_reflns_number_total             16194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b04306_si_001.cif
_cod_data_source_block           MUF-32
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4002645--4002648.cif.
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_cod_original_cell_volume        37776(3)
_cod_database_code               4002647
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              7527
_shelx_hkl_checksum              70111