A novel nitrogen heterocyclic ligand-based MOF: synthesis, characterization and photocatalytic properties
Shang, Qigao; Zeng, Tianyu; Gao, Ke; Liu, Nannan; Cheng, Qingrong; Liao, Guiying; Pan, Zhiquan; Zhou, Hong; New Journal of Chemistry 43 (2019) 16595–; doi:10.1039/C9NJ04371C

data_7058844
_publ_section_title
;
 A novel nitrogen heterocyclic ligand-based MOF: synthesis,
 characterization and photocatalytic properties
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16595
_journal_paper_doi               10.1039/C9NJ04371C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C36 H36 Co N12, O4 S [+ solvent]'
_chemical_formula_sum            'C36 H36 Co N12 O4 S'
_chemical_formula_weight         791.76
_space_group_crystal_system      hexagonal
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_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-30 deposited with the CCDC.    2019-09-27 downloaded from the CCDC.
;
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_cell_length_c                   24.0094(13)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
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_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+4.3813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5531
_reflns_number_total             8741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04371c2.cif
_cod_data_source_block           6_sq
_cod_depositor_comments          'Adding full bibliography for 7058844.cif.'
_cod_original_cell_volume        7993.6(7)
_cod_database_code               7058844
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              29446
_shelx_fab_checksum              77900