Three new Zn(ii) coordination polymers for highly selective and sensitive detection of Fe3+
He, Yuan-Chun; Yu, Hao-Long; Zhao, Kai-Yang; Wang, Yao; Geng, Chang-Sheng; Wu, Shuang; Yang, Hong-Kun; Zhao, Fang-Hua; CrystEngComm 25 (2023) 328–336; doi:10.1039/D2CE01382G

data_7246065
_publ_section_title
;
 Three new Zn(ii) coordination polymers for highly selective and sensitive
 detection of Fe3+
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_page_last               336
_journal_paper_doi               10.1039/D2CE01382G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C32 H24 O17 Zn3, 0.5(O)'
_chemical_formula_sum            'C32 H25 O17.5 Zn3'
_chemical_formula_weight         885.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4102(2)
_cell_length_b                   24.2114(6)
_cell_length_c                   15.6405(4)
_cell_measurement_reflns_used    9062
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.56
_cell_measurement_theta_min      28.25
_cell_volume                     3183.92(14)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.564
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8152.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6079
_refine_diff_density_max         0.536
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0444
_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^)+(0.0561P)^2^+6.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4970
_reflns_number_total             5818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01382g2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C32 H25 O17.50 Zn3'
_cod_database_code               7246065
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.617
_shelx_estimated_absorpt_t_min   0.542
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.9 with sigma of 0.01
 O2W-H2WA = O2W-H2WB
 0.9 with sigma of 0.01
 O3W-H3WA = O3W-H3WB
 0.9 with sigma of 0.01
2. Others
 Fixed Sof: O4W(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C19(H19),
 C21(H21), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30)
;
_shelx_res_checksum              29396
_shelx_hkl_checksum              84381
_olex2_submission_special_instructions 'No special instructions were received'