Structural diversity, magnetic properties, and luminescence sensing of five 3D coordination polymers derived from designed 3,5-di(2′,4′-dicarboxylphenyl)benozoic acid
Fan, Liming; Zhang, Yujuan; Liang, Jinfang; Wang, Xiaoqing; Lv, Hongxiao; Wang, Jiang; Zhao, Li; Zhang, Xiutang; CrystEngComm 20 (2018) 4752–; doi:10.1039/C8CE00877A

data_7231123
_publ_section_title
;
 Structural diversity, magnetic properties, and luminescence sensing of
 five 3D coordination polymers derived from designed
 3,5-di(2&#x2032;,4&#x2032;-dicarboxylphenyl)benozoic acid
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4752
_journal_paper_doi               10.1039/C8CE00877A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'C104 H62 Mn5 N4 O45, 2(C12 H11 N4), C12 H12 N4, H2 O'
_chemical_formula_sum            'C140 H98 Mn5 N16 O46'
_chemical_formula_weight         3015.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-09 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.928(5)
_cell_length_b                   22.935(8)
_cell_length_c                   21.219(6)
_cell_measurement_reflns_used    6947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.831
_cell_measurement_theta_min      2.310
_cell_volume                     6465(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.174
_diffrn_reflns_theta_min         1.560
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0630 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8503.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             3086
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         15174
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      7.859
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1154P)^2^+1.3386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9619
_reflns_number_total             15174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00877a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7231121--7231125.cif.'
_cod_database_code               7231123
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.829
_shelx_estimated_absorpt_t_max   0.894
_shelx_res_checksum              98084