Trifluoromethyl-pyridine carboxylic acid Zn(ii) complexes: isomeric effects on coordination and biological activity
Zhu, Xiaoshuang; Yang, Yanhong; Li, Bing; Liang, Jiawei; Fu, Shoufeng; Wu, Hongyan; He, Jiaxing; Chen, Xiaoyan; New Journal of Chemistry 48 (2024) 4558–4564; doi:10.1039/D4NJ00236A

data_7063009
_publ_section_title
;
 Trifluoromethyl-pyridine carboxylic acid Zn(ii) complexes: isomeric
 effects on coordination and biological activity
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4558
_journal_page_last               4564
_journal_paper_doi               10.1039/D4NJ00236A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         '3(C7 H5 F3 N O3 Zn0.5)'
_chemical_formula_sum            'C21 H15 F9 N3 O9 Zn1.5'
_chemical_formula_weight         722.41
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2h63vp
_audit_creation_date             2018-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2023-10-08 deposited with the CCDC.	2024-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.849(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2579(10)
_cell_length_b                   6.5430(4)
_cell_length_c                   22.8388(14)
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.998
_cell_measurement_theta_min      3.049
_cell_volume                     2565.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.1017
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33792
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    1.537
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0774 before and 0.0640 after correction.
The Ratio of minimum to maximum transmission is 0.8059.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+8.7890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3568
_reflns_number_total             5938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00236a2.cif
_cod_data_source_block           111
_cod_depositor_comments
'Adding full bibliography for 7063009--7063010.cif.'
_cod_original_formula_sum        'C21 H15 F9 N3 O9 Zn1.50'
_cod_database_code               7063009
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H3B-H20
 2.2 with sigma of 0.02
3.a Rotating group:
 O3(H3A,H3B), O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C13(H13), C3(H3), C6(H6), C17(H17), C4(H4), C10(H10), C18(H18),
 C11(H11)
;
_shelx_res_checksum              12139
_shelx_hkl_checksum              51211
_olex2_submission_special_instructions 'No special instructions were received'