Silver complexes with fluoroanthranilic acid isomers: Spectroscopic characterization, antimycobacterial activity and cytotoxic studies over a panel of tumor cells
Manzano, Carlos M.; Nakahata, Douglas H.; Tenorio, Juan C.; Lustri, Wilton R.; Resende Nogueira, Flávia A.; Aleixo, Nadia A.; da Silva Gomes, Pietra S.; Pavan, Fernando R.; Grecco, Julia A.; Ribeiro, Camila M.; Corbi, Pedro P.; Inorganica Chimica Acta 502 (2020) 119293–; doi:10.1016/j.ica.2019.119293

data_1565471
_publ_section_title
;
 Silver complexes with fluoroanthranilic acid isomers: Spectroscopic
 characterization, antimycobacterial activity and cytotoxic studies over a
 panel of tumor cells
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119293
_journal_paper_doi               10.1016/j.ica.2019.119293
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C7 H5 Ag F N O2'
_chemical_formula_sum            'C7 H5 Ag F N O2'
_chemical_formula_weight         261.99
_chemical_name_common            5FA-Ag
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.842(5)
_cell_length_b                   4.9310(9)
_cell_length_c                   5.9195(12)
_cell_measurement_reflns_used    23914
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.529
_cell_measurement_theta_min      1.639
_cell_volume                     725.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            23914
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.639
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6652
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.087
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0334
_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^)+4.5602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2042
_reflns_number_total             2198
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119293.cif
_cod_data_source_block           5faAg
_cod_database_code               1565471
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.518
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.96(8)
 0.04(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'