Crystal structures of two coordination isomers of copper(II) 4-sulfobenzoic acid hexahydrate and two mixed silver/potassium 4-sulfobenzoic acid salts
Squattrito, Philip J.; Lambright-Mutthamsetty, Kelly J.; Giolando, Patrick A.; Kirschbaum, Kristin; Acta Crystallographica Section E 75 (2019) 1801–1807; doi:10.1107/S2056989019014610

data_2243173
_publ_section_title
;
 Crystal structures of two coordination isomers of copper(II)
 4-sulfobenzoic acid hexahydrate and two mixed silver/potassium
 4-sulfobenzoic acid salts
;
_journal_coeditor_code           MW2148
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1801
_journal_page_last               1807
_journal_paper_doi               10.1107/S2056989019014610
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cu (C7 H5 O5 S)2 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C14 H18 Cu O14 S2, 2(H2 O)'
_chemical_formula_sum            'C14 H22 Cu O16 S2'
_chemical_formula_weight         573.97
_chemical_name_systematic
;
Tetraaquabis(4-carboxybenzenesulfonato)copper(II) dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90.3100(10)
_cell_angle_beta                 94.5870(10)
_cell_angle_gamma                111.0870(10)
_cell_formula_units_Z            1
_cell_length_a                   6.19070(10)
_cell_length_b                   7.2010(2)
_cell_length_c                   12.4919(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.88
_cell_measurement_theta_min      3.03
_cell_volume                     517.57(2)
_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
;
SHELXL-2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT-2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_unetI/netI     0.0107
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13360
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.038
_diffrn_reflns_theta_min         1.636
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3630
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.2730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                3460
_reflns_number_total             3630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2148sup1.cif
_cod_data_source_block           I
_cod_database_code               2243173
_cod_database_fobs_code          2243173
_shelx_hkl_checksum              29915
_shelx_res_checksum              89184