Products of the interaction of (1-diaminomethylene)thiourea with hydrofluoric acid
Hołyńska, Małgorzata; Kubiak, Maria; Acta Crystallographica Section C 65 (2009) o191–o194; doi:10.1107/S0108270109010919

data_2017094
_publ_section_title
;
 Products of the interaction of (1-diaminomethylene)thiourea with
 hydrofluoric acid
;
_journal_coeditor_code           GD3281
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o191
_journal_page_last               o194
_journal_paper_doi               10.1107/S0108270109010919
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '2C2 H7 N4 S + , Si F6 2-'
_chemical_formula_moiety         '2C2 H7 N4 S + , F6 Si 2-'
_chemical_formula_sum            'C4 H14 F6 N8 S2 Si'
_chemical_formula_weight         380.44
_chemical_name_systematic
;
bis[1-(diaminomethylene)thiouron-1-ium]  hexafluoridosilicate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                83.65(3)
_cell_angle_beta                 83.44(3)
_cell_angle_gamma                66.15(3)
_cell_formula_units_Z            1
_cell_length_a                   6.537(3)
_cell_length_b                   7.390(3)
_cell_length_c                   7.884(4)
_cell_measurement_reflns_used    3979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.71
_cell_measurement_theta_min      3.42
_cell_volume                     345.2(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and SHELXTL-NT (Sheldrick,
2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Oxford Diffraction KM4 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4487
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             194
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                1582
_reflns_number_total             1837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3281.cif
_cod_data_source_block           II
_cod_database_code               2017094
_cod_database_fobs_code          2017094