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_7246614
_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         'C54 H32 N4 O16 Zn4, 0.9[H2O], 0.3[H2O]'
_chemical_formula_sum            'C54 H32 N4 O16 Zn4'
_chemical_formula_weight         1254.31
_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                 121.011(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1334(8)
_cell_length_b                   10.3316(4)
_cell_length_c                   26.5739(8)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.219
_cell_measurement_theta_min      2.991
_cell_volume                     4972.9(3)
_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 0.971
_diffrn_measured_fraction_theta_max 0.998
_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  0.1494
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64631
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.991
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_T_max  0.8083
_exptl_absorpt_correction_T_min  0.5208
_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    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         8753
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+3.0878P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7261
_reflns_number_total             8753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00179b2.cif
_cod_data_source_block           111_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7246611--7246614.cif.'
_cod_database_code               7246614
_shelxl_version_number           2013-2
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.02
 O9-H9
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C52(H52), C21(H21), C23(H23), C36(H36), C25(H25), C40(H40), C38(H38),
 C33(H33), C18(H18), C51(H51), C31(H31), C17(H17), C15(H15), C48(H48), C45(H45),
  C2(H2), C47(H47), C50(H50), C8(H8), C32(H32), C16(H16), C9(H9A), C30(H30),
 C1(H1), C6(H6), C10(H10), C44(H44), C3(H3A), C43(H43), C5(H5)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 440\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[H2O], 0.3[H2O] per Asymmetric Unit 
which account for 48 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              6072
_shelx_fab_checksum              39125
_olex2_submission_special_instructions 'No special instructions were received'