Four Zn(ii)-5-(2-carboxy-phenoxy)-1,3-benzenedicarboxylate coordination polymers induced by different N-ligands: synthesis, structure, and fluorescence detection for BPA and IMH
Zhang, Kena; Wang, Qiushuang; Gong, Yuanyuan; Wang, Nairong; Li, Xia; CrystEngComm 25 (2023) 3033–3043; doi:10.1039/D3CE00179B

data_7246612
_publ_section_title
;
 Four Zn(ii)-5-(2-carboxy-phenoxy)-1,3-benzenedicarboxylate coordination
 polymers induced by different N-ligands: synthesis, structure, and
 fluorescence detection for BPA and IMH
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3033
_journal_page_last               3043
_journal_paper_doi               10.1039/D3CE00179B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C20 H12 N O8 Zn2'
_chemical_formula_weight         525.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-10-17 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.3950(10)
_cell_angle_beta                 92.4190(10)
_cell_angle_gamma                103.8140(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3209(4)
_cell_length_b                   9.6054(4)
_cell_length_c                   10.9253(5)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.561
_cell_measurement_theta_min      3.049
_cell_volume                     939.25(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16603
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.7715
_exptl_absorpt_correction_T_min  0.3829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+0.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                3050
_reflns_number_total             3306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00179b2.cif
_cod_data_source_block           111_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246611--7246614.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7246612