Functional group induced structural diversities and photocatalytic, magnetic and luminescence sensing properties of four cobalt(ii) coordination polymers based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
Wang, Jun; Chen, Ning-Ning; Zhang, Chen; Jia, Li-Yong; Fan, Liming; CrystEngComm 22 (2020) 811–820; doi:10.1039/C9CE01474H

data_7239728
_publ_section_title
;
 Functional group induced structural diversities and photocatalytic,
 magnetic and luminescence sensing properties of four cobalt(ii)
 coordination polymers based on 1,3,5-tris(2-methylimidazol-1-yl)benzene
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_page_last               820
_journal_paper_doi               10.1039/C9CE01474H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C112 H106 Co5 N28 O28'
_chemical_formula_weight         2586.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-11 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   52.460(7)
_cell_length_b                   7.2110(10)
_cell_length_c                   19.470(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.90
_cell_volume                     7365.3(18)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            103623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         2.825
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             2666
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.281(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         16589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0379P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                12491
_reflns_number_total             16589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01474h2.cif
_cod_data_source_block           171011a_sq_sq_sq_sq
_cod_depositor_comments
;Adding full bibliography for 7239726--7239729.cif.

 Adding full bibliography for 7239726--7239729.cif.
;
_cod_database_code               7239728
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.896
_shelxl_version_number           2014-3
_shelx_res_checksum              32878
_shelx_fab_checksum              72515