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_7239729
_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            'C17 H14 Co N4 O4'
_chemical_formula_weight         397.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2019-08-17 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            8
_cell_length_a                   33.563(19)
_cell_length_b                   12.204(4)
_cell_length_c                   10.119(4)
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.89
_cell_volume                     4145(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            81015
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         2.883
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     751
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+8.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4531
_reflns_number_total             4853
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01474h2.cif
_cod_data_source_block           1_b_sq
_cod_depositor_comments
;Adding full bibliography for 7239726--7239729.cif.

 Adding full bibliography for 7239726--7239729.cif.
;
_cod_database_code               7239729
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2014-3
_shelx_res_checksum              16529
_shelx_fab_checksum              28334