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_7246066
_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         'C16 H12 O9 Zn2, 0.5(O)'
_chemical_formula_sum            'C16 H13 N0 O9.5 Zn2'
_chemical_formula_weight         488.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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                104.4760(10)
_cell_angle_beta                 91.4000(10)
_cell_angle_gamma                94.0910(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1877(3)
_cell_length_b                   10.8583(4)
_cell_length_c                   12.6345(5)
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.84
_cell_measurement_theta_min      28.25
_cell_volume                     951.42(7)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0165
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26482
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.844
_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    2.569
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0824 before and 0.0316 after correction.
The Ratio of minimum to maximum transmission is 0.7424.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5536
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.5953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3366
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01382g2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C16 H13 N0 O9.50 Zn2'
_cod_database_code               7246066
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.590
_shelx_estimated_absorpt_t_min   0.555
_olex2_refinement_description
;
1. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O2WB) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(O2WA)=0.5*(1-FVAR(2))
 Sof(O2WB)=0.5*FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13)
;
_shelx_res_checksum              91025
_shelx_hkl_checksum              34668
_olex2_submission_special_instructions 'No special instructions were received'