Crystal structure of bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-κ^2^<i>S</i>,<i>S</i>')copper(I) tetrafluoridoborate
Corfield, Peter W. R.; Seeler, Uwe; Acta Crystallographica Section E 71 (2015) 716–719; doi:10.1107/S2056989015009913

data_2240782
_publ_section_title
;
 Crystal structure of
 bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-\k^2^<i>S</i>,<i>S</i>')copper(I)
 tetrafluoridoborate
;
_journal_coeditor_code           LH5755
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              716
_journal_page_last               719
_journal_paper_doi               10.1107/S2056989015009913
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C4 H12 P2 S2)2] B F4'
_chemical_formula_moiety         'C8 H24 Cu P4 S4 +, B F4 -'
_chemical_formula_sum            'C8 H24 B Cu F4 P4 S4'
_chemical_formula_weight         522.74
_chemical_name_common
' bis(tetramethyldiphosphinedisulfide)copper(I) tetrafluoroborate'
_chemical_name_systematic
'Bis(1,1,2,2-tetramethyldiphosphane-1,2-dithione-\k^2^<i>S</i>,<i>S</i>')copper(I) tetrafluoridoborate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   vecmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.02(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.388(8)
_cell_length_b                   14.903(10)
_cell_length_c                   12.132(7)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.17
_cell_volume                     2218(2)
_computing_cell_refinement
;
Corfield (1972)
;
_computing_data_collection
;
Corfield (1972)
;
_computing_data_reduction
;
data reduction followed procedures in Corfield <i>et al.</i> (1973)
with <i>p</i> = 0.05, with programs written by Corfield and by Graeme
Gainsford
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
local superposition program (Corfield, 1972)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Picker 4-circle'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  'oriented graphite 200 reflection'
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6707
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        -1.60(10)
_diffrn_standards_interval_count 400
_diffrn_standards_number         18
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Busing & Levy, 1957)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         6442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                4223
_reflns_number_total             6442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5755sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240782
_cod_database_fobs_code          2240782