Two novel nickel(ii) and cobalt(ii) metal‒organic frameworks based on a rigid aromatic multicarboxylate ligand: syntheses, structural characterization and magnetic properties
Hu, Tuo-Ping; Xue, Zhi-Jia; Zheng, Bao-Hua; Wang, Xiao-Qing; Hao, Xue-Na; Song, You; CrystEngComm 18 (2016) 5386–; doi:10.1039/C6CE00674D

data_7225369
_publ_section_title
;
 Two novel nickel(ii) and cobalt(ii) metal--organic frameworks based on a
 rigid aromatic multicarboxylate ligand: syntheses, structural
 characterization and magnetic properties
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5386
_journal_paper_doi               10.1039/C6CE00674D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C56 H46 Co3 O25'
_chemical_formula_weight         1295.72
_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-2014/7
_audit_update_record
;
2016-05-16 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.435(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8441(6)
_cell_length_b                   17.6855(7)
_cell_length_c                   21.1859(8)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.93
_cell_volume                     5185.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (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  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.941
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4576
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2941
_reflns_number_total             4576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00674d2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7225368--7225369.cif.'
_cod_database_code               7225369
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.903
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