Synthesis, molecular and crystal structure of [(NH2)2CSSC(NH2)2]2[RuBr6]Br2·3H2O
Rudnitskaya, Olga V.; Komarovskikh, Milena R.; Pekarskaya, Maria G.; Pshenichnyy, Daniil S.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, Ibrahim G.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024006832

data_2023207
_publ_section_title
;
 Synthesis, molecular and crystal structure of
 [(NH2)2CSSC(NH2)2]2[RuBr6]Br2&#x00B7;3H2O
;
_journal_coeditor_code           NY2005
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006832
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '(C2 H8 N4 S2)2 [Ru Br6] Br2, 3H2 O'
_chemical_formula_moiety
'2(C2 H8 N4 S2 2+), Br6 Ru 2-, 2(Br -), 3(H2 O)'
_chemical_formula_sum            'C4 H22 Br8 N8 O3 Ru S4'
_chemical_formula_weight         1098.88
_chemical_name_systematic
;
Bis[dithiobis(formamidinium)] hexabromidoruthenium dibromide trihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6462(3)
_cell_length_b                   13.9943(4)
_cell_length_c                   16.9225(5)
_cell_measurement_reflns_used    1291
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.28
_cell_volume                     2758.04(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22642
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.522
_diffrn_reflns_theta_min         2.275
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    12.485
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.646
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0237P)^2^+6.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                2057
_reflns_number_total             2269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2005.cif
_cod_data_source_block           I
_cod_database_code               2023207
_shelx_estimated_absorpt_t_min   0.117
_shelx_estimated_absorpt_t_max   0.788
_shelx_hkl_checksum              52215
_shelx_res_checksum              53256