Metal-dependent photocatalytic activity and magnetic behaviour of a series of 3D Co-Ni metal organic frameworks.
Shao, Zhichao; Han, Xiao; Liu, Yeye; Xu, Wenjuan; Wu, Qiong; Xie, Qiong; Zhao, Yujie; Hou, Hongwei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6191–6197; doi:10.1039/c9dt00968j

data_7049407
_publ_section_title
;
 Metal-dependent photocatalytic activity and magnetic behaviour of a
 series of 3D Co-Ni metal organic frameworks.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6191
_journal_page_last               6197
_journal_paper_doi               10.1039/c9dt00968j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C38 H28 Co3 N6 O14'
_chemical_formula_weight         969.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-20 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.7693(11)
_cell_length_b                   10.0680(4)
_cell_length_c                   21.9942(9)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.23
_cell_volume                     4993.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42033
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.231
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6770
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0577P)^2^+5.4680P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0972
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             5755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00968j2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments          'Adding full bibliography for 7049407.cif.'
_cod_database_code               7049407
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.903
_shelx_res_checksum              75913
_shelx_fab_checksum              5375