Three cobalt-based coordination polymers with tripodal carboxylate and imidazole-containing ligands: syntheses, structures, properties and DFT studies
Tang, Long; Wang, Huan-Huan; Fu, Yu-Hao; Wang, Yi-Tong; Wang, JiJiang; Hou, XiangYang; RSC Advances 9 (2019) 38902–; doi:10.1039/C9RA07737E

data_7238055
_publ_section_title
;
 Three cobalt-based coordination polymers with tripodal carboxylate and
 imidazole-containing ligands: syntheses, structures, properties and DFT
 studies
;
_journal_issue                   66
_journal_name_full               'RSC Advances'
_journal_page_first              38902
_journal_paper_doi               10.1039/C9RA07737E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_sum            'C45 H34 Co N8 O7'
_chemical_formula_weight         857.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                71.253(4)
_cell_angle_beta                 87.999(4)
_cell_angle_gamma                89.725(4)
_cell_formula_units_Z            2
_cell_length_a                   10.004(2)
_cell_length_b                   14.689(4)
_cell_length_c                   15.139(4)
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.1692
_cell_measurement_theta_min      2.3458
_cell_volume                     2105.3(9)
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker,1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL(Bruker,2000)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHElXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10365
_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         2.443
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0561P)^2^+1.8809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6032
_reflns_number_total             7331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra07737e2.cif
_cod_data_source_block           t201827_0m
_cod_original_cell_volume        2105.2(9)
_cod_database_code               7238055
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              5562