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_7063010
_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         '0.5(C28 H20 F12 N4 O12 Zn2)'
_chemical_formula_sum            'C14 H10 F6 N2 O6 Zn'
_chemical_formula_weight         481.61
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2h63wq
_audit_creation_date             2019-07-29
_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                 106.9081(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0060(5)
_cell_length_b                   9.9453(4)
_cell_length_c                   7.2624(3)
_cell_measurement_reflns_used    9304
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.55
_cell_volume                     829.67(6)
_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      273.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0253
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         3.547
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0409 after correction.
The Ratio of minimum to maximum transmission is 0.7444.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1902
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0470P)^2^+0.8360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1742
_reflns_number_total             1902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00236a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7063009--7063010.cif.'
_cod_database_code               7063010
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.797
_shelx_estimated_absorpt_t_min   0.764
_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_$1-H5_$2
 2.2 with sigma of 0.02
3.a Rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5)
;
_shelx_res_checksum              64634
_shelx_hkl_checksum              86382
_olex2_submission_special_instructions 'No special instructions were received'