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_7231122
_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
'C37 H23 Cd2 N4 O10, 0.5(C14 H16 N4), 2(H2 O)'
_chemical_formula_sum            'C44 H35 Cd2 N6 O12'
_chemical_formula_weight         1064.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                74.3210(10)
_cell_angle_beta                 70.0860(10)
_cell_angle_gamma                61.7430(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2168(5)
_cell_length_b                   13.4274(5)
_cell_length_c                   13.7151(5)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      3.075
_cell_volume                     1998.20(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35544
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.989
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0733 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.8190.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.552
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0562P)^2^+3.1344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6338
_reflns_number_total             7041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00877a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7231121--7231125.cif.'
_cod_database_code               7231122
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.857
_shelx_res_checksum              24198