Synthesis, crystal structure and studies on the interaction with albumin of a new silver(I) complex based on 2-(4-nitrobenzenesulfonamido)benzoic acid
Bomfim Filho, Lucius Flavius Ourives; Rocha, Cleidivania; Rodrigues, Bernardo Lages; Beraldo, Heloisa; Teixeira, Leticia Regina; Acta Crystallographica Section C 75 (2019) 1011–1020; doi:10.1107/S2053229619008593

data_2021692
_publ_section_title
;
 Synthesis, crystal structure and studies on the interaction with albumin
 of a new silver(I) complex based on 2-(4-nitrobenzenesulfonamido)benzoic
 acid
;
_journal_coeditor_code           QS3085
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1011
_journal_page_last               1020
_journal_paper_doi               10.1107/S2053229619008593
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C13 H10 N2 O6 S'
_chemical_formula_moiety         'C13 H10 N2 O6 S'
_chemical_formula_sum            'C13 H10 N2 O6 S'
_chemical_formula_weight         322.29
_chemical_name_systematic
;
2-(4-Nitrobenzenesulfonamido)benzoic acid
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                102.153(4)
_cell_angle_beta                 100.951(4)
_cell_angle_gamma                99.745(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9140(3)
_cell_length_b                   10.0641(5)
_cell_length_c                   10.1532(5)
_cell_measurement_reflns_used    5557
_cell_measurement_temperature    300.70(14)
_cell_measurement_theta_max      32.5900
_cell_measurement_theta_min      3.0740
_cell_volume                     661.77(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      300.70(14)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13718
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.754
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       prism
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.1382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.107
_refine_ls_wR_factor_ref         0.116
_reflns_number_gt                3841
_reflns_number_total             4515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3085sup1.cif
_cod_data_source_block           HL
_cod_database_code               2021692
_cod_database_fobs_code          2021692