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_7246611
_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_moiety         'C25 H16 N2 O8 Zn2, 0.2[H2O]'
_chemical_formula_sum            'C25 H16 N2 O8 Zn2'
_chemical_formula_weight         603.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6372)
;
_audit_update_record
;
2023-03-29 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.803(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3022(5)
_cell_length_b                   17.0112(8)
_cell_length_c                   13.9944(7)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.458
_cell_measurement_theta_min      3.094
_cell_volume                     2307.5(2)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30373
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         3.094
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0467P)^2^+0.9418P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0843
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3470
_reflns_number_total             4068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00179b2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7246611--7246614.cif.'
_cod_database_code               7246611
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C7(H7), C13(H13), C22(H22), C17(H17), C24(H24), C3(H3), C5(H5),
 C25(H25), C10(H10), C11(H11), C16(H16), C23(H23), C18(H18), C19(H19)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 8 electrons were 
found in a volume of 100\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 8 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              33450
_shelx_fab_checksum              67554
_olex2_submission_special_instructions 'No special instructions were received'