Characterization and properties of Zn/Co zeolitic imidazolate frameworks vs. ZIF-8 and ZIF-67
Zhou, Kui; Mousavi, Bibimaryam; Luo, Zhixiong; Phatanasri, Shophot; Chaemchuen, Somboon; Verpoort, Francis; Journal of Materials Chemistry A 5 (2017) 952–; doi:10.1039/C6TA07860E

data_7236367
_publ_section_title
;
 Characterization and properties of Zn/Co zeolitic imidazolate frameworks
 vs. ZIF-8 and ZIF-67
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              952
_journal_paper_doi               10.1039/C6TA07860E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.5(C96 H120 Co6 N48 Zn6)'
_chemical_formula_sum            'C48 H60 Co3 N24 Zn3'
_chemical_formula_weight         1346.10
_chemical_name_systematic        Zn/Co-ZIF
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-07-17
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0993(14)
_cell_length_b                   17.0993(14)
_cell_length_c                   17.0993(14)
_cell_measurement_reflns_used    5646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.38
_cell_volume                     4999.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            1623
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.908
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    1.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    0.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+2.0678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                901
_reflns_number_total             931
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta07860e2.cif
_cod_data_source_block           mo_150707b_0m
_cod_original_cell_volume        4999.6(12)
_cod_database_code               7236367
_shelx_estimated_absorpt_t_max   0.867
_shelx_estimated_absorpt_t_min   0.733
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.82(4) 0.18(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Zn1, Co1}
4. Uiso/Uaniso restraints and constraints
Uiso(Co1) = Uiso(Zn1)
Uiso(Zn1) = Uiso(Co1)
5. Others
 Fixed Sof: Co1(0.125) H3B(0.5) H3C(0.5) H3A(0.5) Zn1(0.125)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2)
6.b Idealised Me refined as rotating group:
 C3(H3B,H3C,H3A)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'