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_7225368
_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            'C62 H62 N3 Ni3 O22.5'
_chemical_formula_weight         1385.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-26 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                84.645(2)
_cell_angle_beta                 79.837(2)
_cell_angle_gamma                69.372(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8328(12)
_cell_length_b                   16.1439(15)
_cell_length_c                   16.2738(15)
_cell_measurement_reflns_used    1852
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.93
_cell_volume                     3104.0(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15566
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.349
_exptl_absorpt_coefficient_mu    0.983
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1438
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         10821
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0605P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7241
_reflns_number_total             10821
_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_original_formula_sum        'C62 H62 N3 Ni3 O22.50'
_cod_database_code               7225368
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.867
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              24362