Bis[bis(3,5-diamino-1<i>H</i>-1,2,4-triazol-4-ium)copper(I)] tris(hexafluoridosilicate)
Mys'kiv, Marian; Goreshnik, Evgeny; Acta Crystallographica Section E 66 (2010) m1453–m1454; doi:10.1107/S160053681004225X

data_2228019
_publ_section_title
;
 Bis[bis(3,5-diamino-1<i>H</i>-1,2,4-triazol-4-ium)copper(I)]
 tris(hexafluoridosilicate)
;
_journal_coeditor_code           SU2214
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1453
_journal_page_last               m1454
_journal_paper_doi               10.1107/S160053681004225X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H6 N5)2]2 (Si F6)3'
_chemical_formula_moiety         '2(C4 H12 Cu1 N10 3+), 3(F6 Si 2-)'
_chemical_formula_sum            'C8 H24 Cu2 F18 N20 Si3'
_chemical_formula_weight         953.84
_chemical_name_systematic
;
Bis[bis(3,5-diamino-1<i>H</i>-1,2,4-triazol-4-ium)copper(I)]
tris(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
_cell_angle_alpha                87.98(2)
_cell_angle_beta                 89.11(2)
_cell_angle_gamma                67.89(2)
_cell_formula_units_Z            1
_cell_length_a                   7.482(2)
_cell_length_b                   8.3660(10)
_cell_length_c                   12.131(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      35
_cell_volume                     703.1(3)
_computing_cell_refinement       'STADI4 (Stoe & Cie, 1998)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1998)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1998)'
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2010), ORTEPIII (Burnett & Johnson,
1996)
and ORTEP-3
Farrugia, 1997)
;
_computing_publication_material  'enCIFer (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens AED2'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.809
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(de Meulanaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.013
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1004P)^2^+0.6240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                3367
_reflns_number_total             4089
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2214.cif
_cod_data_source_block           I
_cod_database_code               2228019
_cod_database_fobs_code          2228019