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_4002646
_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            'C48 H36 N4 O12 Zn3'
_chemical_formula_weight         1056.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   44.6954(9)
_cell_length_b                   44.6954(9)
_cell_length_c                   26.7782(19)
_cell_measurement_reflns_used    19646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.01
_cell_measurement_theta_min      6.58
_cell_volume                     46327(4)
_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_molecular_graphics    'OLEX (Dolomanov, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_laue_measured_fraction_full 0.954
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71131
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         6.578
_diffrn_source                   'Rigaku MM007 rotating anode'
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.604585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             9684
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.073
_platon_squeeze_details
;
;
_refine_diff_density_max         0.733
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         8906
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0983
_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^)+(0.1865P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2875
_refine_ls_wR_factor_ref         0.3463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4508
_reflns_number_total             8906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm5b04306_si_001.cif
_cod_data_source_block           MUF-22
_cod_depositor_comments
'Adding full bibliography for 4002645--4002648.cif.'
_cod_database_code               4002646
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.926
_shelxl_version_number           2013-2
_shelx_res_checksum              46581
_shelx_hkl_checksum              66429