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_4002648
_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            'C35.75 H25.8 N3.28 O8 Zn2'
_chemical_formula_weight         760.07
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.8817(5)
_cell_length_b                   32.8817(5)
_cell_length_c                   40.272(3)
_cell_measurement_reflns_used    13394
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72
_cell_measurement_theta_min      7.5
_cell_volume                     37709(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 0.995
_diffrn_measured_fraction_theta_max 0.980
_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
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            55046
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.127
_diffrn_reflns_theta_min         6.595
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             7080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         15704
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10470
_reflns_number_total             15704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b04306_si_001.cif
_cod_data_source_block           MUF-32K1440h
_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.
;
_cod_original_formula_sum        'C35.75 H25.80 N3.28 O8 Zn2'
_cod_database_code               4002648
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              84289
_shelx_hkl_checksum              6327