<i>exo</i>-2,7,11-μ~3~-[Dihydro(triphenylphosphine)cuprio-2<i>Cu</i>,7<i>H</i>,11<i>H</i>]-2-triphenylphosphine-<i>closo</i>-1,2-selenacupradodecaborane(8)
Thornton-Pett, M.; Kennedy, J. D.; Breen, S. P.; Spalding, T. R.; Acta Crystallographica Section C 51 (1995) 1496–1498; doi:10.1107/S0108270194012011

data_2003776
_publ_section_title
<i>exo</i>-2,7,11-\m~3~-[Dihydro(triphenylphosphine)cuprio-2<i>Cu</i>,7<i>H</i>,11<i>H</i>]-2-triphenylphosphine-<i>closo</i>-1,2-selenacupradodecaborane(8)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1496
_journal_page_last               1498
_journal_paper_doi               10.1107/S0108270194012011
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C36 H40 B10 Cu2 P2 Se'
_chemical_formula_weight         848.76
_chemical_name_systematic
;
1-triphenylphosphine-\m^3^-(2,7,11)-triphenylphosphinecupradihydrido-closo-
1,2-selenacupraoctahydrododecaborane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                89.416(8)
_cell_angle_beta                 81.601(8)
_cell_angle_gamma                75.202(8)
_cell_formula_units_Z            2
_cell_length_a                   12.0905(15)
_cell_length_b                   12.0619(13)
_cell_length_c                   13.970(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     1947.8(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELX90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_measurement_device       'Stoe STADI4'
_diffrn_measurement_method       \w/\q
_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    0.0118
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6076
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.4857
_exptl_absorpt_correction_T_min  0.3350
_exptl_absorpt_correction_type   'empirical - \y scans for 8 reflections'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.668
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.090
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_obs          0.0246
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^) + (0.0345P)^2^ + 1.3887P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0670
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          5379
_reflns_number_total             6076
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1040.cif
_cod_data_source_block           trs9
_cod_original_formula_sum        'C36 H40 B10 Cu2 P2 Se1'
_cod_database_code               2003776