Tetragonal versus Hexagonal: Structure-Dependent Catalytic Activity of Co/Zn Bimetallic Metal-Organic Frameworks.
Pariyar, Anand; Yaghoobnejad Asl, Hooman; Choudhury, Amitava; Inorganic chemistry 55 (2016) 9250–9257; doi:10.1021/acs.inorgchem.6b01288

data_4348517
_publ_section_title
;
 Tetragonal versus Hexagonal: Structure-Dependent Catalytic Activity of
 Co/Zn Bimetallic Metal-Organic Frameworks.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9250
_journal_page_last               9257
_journal_paper_doi               10.1021/acs.inorgchem.6b01288
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C24.67 H30.67 N3.33 O14.67 Zn3'
_chemical_formula_weight         804.63
_space_group_crystal_system      hexagonal
_space_group_IT_number           185
_space_group_name_Hall           'P 6c -2'
_space_group_name_H-M_alt        'P 63 c m'
_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            6
_cell_length_a                   18.368(10)
_cell_length_b                   18.368(10)
_cell_length_c                   17.964(10)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.49
_cell_volume                     5249(5)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31394
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.397
_diffrn_reflns_theta_min         2.218
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.2421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.940
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 1214 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+1.9545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1428
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.953
_reflns_Friedel_fraction_max     0.930
_reflns_number_gt                3274
_reflns_number_total             4462
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01288_si_002.cif
_cod_data_source_block           MST-2(Zn)
_cod_original_cell_volume        5249(6)
_cod_database_code               4348517
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              48188
_shelx_hkl_checksum              29251