Two Co-based MOFs assembled from an amine-functionalized pyridinecarboxylate ligand: inorganic acid-directed structural variety and gas adsorption properties
Jiang, Zhenzhen; Zhou, Ping; Xu, Tingting; Fan, Lihui; Hu, Simin; Chen, Jingxian; He, Yabing; CrystEngComm  (2020) –; doi:10.1039/D0CE00475H

data_7240296
_publ_section_title
;
 Two Co-based MOFs assembled from an amine-functionalized
 pyridinecarboxylate ligand: inorganic acid-directed structural variety
 and gas adsorption properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00475H
_journal_year                    2020
_chemical_formula_moiety         '[Co3L2(OH)(HCOO)(H2O)2].2DMF.2H2O'
_chemical_formula_sum            'C33 H40 Co3 N6 O17'
_chemical_formula_weight         969.50
_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0533(6)
_cell_length_b                   11.0533(6)
_cell_length_c                   31.3156(16)
_cell_measurement_reflns_used    31516
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3826.0(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31583
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.255
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 3519 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8352
_refine_ls_number_restraints     572
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+2.3992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1026
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8063
_reflns_number_total             8352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00475h2.cif
_cod_data_source_block           ZJNU-16
_cod_original_cell_volume        3826.0(5)
_cod_database_code               7240296
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              57812
_shelx_fab_checksum              59729