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_7231124
_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         'C164 H108 Cd8 N24 O44, 10(H2 O)'
_chemical_formula_sum            'C164 H128 Cd8 N24 O54'
_chemical_formula_weight         4198.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.875(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.7978(13)
_cell_length_b                   14.0191(5)
_cell_length_c                   26.2388(9)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.234
_cell_measurement_theta_min      3.051
_cell_volume                     8609.2(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.600
_diffrn_reflns_theta_min         3.051
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0716 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8742.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9946
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+68.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7562
_reflns_number_total             9946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00877a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7231121--7231125.cif.'
_cod_database_code               7231124
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              14154