The low-temperature triclinic crystal structure of silver 3-sulfobenzoic acid
Bettinger, Reuben T.; Squattrito, Philip J.; Aulakh, Darpandeep; Acta Crystallographica Section E 76 (2020) 1275–1278; doi:10.1107/S2056989020009408

data_2243489
_publ_section_title
;
 The low-temperature triclinic crystal structure of silver 3-sulfobenzoic
 acid
;
_journal_coeditor_code           MW2166
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1275
_journal_page_last               1278
_journal_paper_doi               10.1107/S2056989020009408
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'Ag +, C7 H5 O5 S1 -'
_chemical_formula_moiety         'Ag +, C7 H5 O5 S1 -'
_chemical_formula_sum            'C7 H5 Ag O5 S'
_chemical_formula_weight         309.04
_chemical_name_common            'silver 3-sulfobenzoic acid'
_chemical_name_systematic
;
Silver(I) 3-carboxybenzenesulfonate
;
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                92.3150(10)
_cell_angle_beta                 99.5890(10)
_cell_angle_gamma                90.6570(10)
_cell_formula_units_Z            4
_cell_length_a                   6.0376(5)
_cell_length_b                   8.6293(7)
_cell_length_c                   15.5903(12)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.65
_cell_volume                     800.12(11)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, 2014)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11343
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.017
_refine_diff_density_max         1.458
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.7957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                3464
_reflns_number_total             3990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2166sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H5 Ag1 O5 S1'
_cod_database_code               2243489
_shelx_hkl_checksum              9723
_shelx_res_checksum              67575
_cod_database_fobs_code 2243489