Crystal growth of an unusual salt derived from methanesulfonic acid: Rb(CH<sub>3</sub>SO<sub>3</sub>)(CH<sub>3</sub>SO<sub>3</sub>H).
Gabilondo, Eric; Halasyamani, P. Shiv; Acta crystallographica. Section C, Structural chemistry 81 (2025) 430–434; doi:10.1107/S205322962500556X

data_2312872
_publ_section_title
;
 Crystal growth of an unusual salt derived from methanesulfonic acid:
 Rb(CH<sub>3</sub>SO<sub>3</sub>)(CH<sub>3</sub>SO<sub>3</sub>H).
;
_journal_coeditor_code           ZO3066
_journal_issue                   7
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              430
_journal_page_last               434
_journal_paper_doi               10.1107/S205322962500556X
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          '[Rb (C1 H3 O3 S1) (C1 H4 O3 S1)]'
_chemical_formula_moiety         'C2 H7 O6 Rb S2'
_chemical_formula_sum            'C2 H7 O6 Rb S2'
_chemical_formula_weight         276.67
_chemical_name_systematic
;
(Methanesulfonato-\k<i>O</i>)(methanesulfonic acid-\k<i>O</i>)rubidium(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 115.308(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5376(9)
_cell_length_b                   9.8994(8)
_cell_length_c                   8.6624(7)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.60
_cell_volume                     894.42(13)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
<i>SHELXTL</i> and <i>XPREP</i> (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015<i>b</i>) and
<i>shelXle</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0062
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8169
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.822
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    5.987
_exptl_absorpt_correction_T_max  0.2070
_exptl_absorpt_correction_T_min  0.1635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         959
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0140
_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^)+(0.0188P)^2^+1.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                945
_reflns_number_total             959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zo3066sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2312872
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.381
_shelx_hkl_checksum              9805
_shelx_res_checksum              7674
_cod_database_fobs_code 2312872