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_4348515
_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            'C23 H27 Co0.5 N2 O16.5 Zn2.5'
_chemical_formula_weight         788.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.328(9)
_cell_length_b                   20.328(9)
_cell_length_c                   17.910(8)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      2.51
_cell_volume                     7401(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47055
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         1.417
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  0.8633
_exptl_absorpt_correction_T_min  0.6490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details
;
 Flack x determined using 1438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4706
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.119
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+4.0109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1778
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                3678
_reflns_number_total             4706
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01288_si_002.cif
_cod_data_source_block           MST-1(Co-Zn)
_cod_original_cell_volume        7401(7)
_cod_original_formula_sum        'C23 H27 Co0.50 N2 O16.50 Zn2.50'
_cod_database_code               4348515
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              24481
_shelx_hkl_checksum              9751