Tris[μ-1,2-bis(diphenylphosphino)ethane]-1:2κ^2^<i>P</i>:<i>P</i>';1:3κ^2^<i>P</i>:<i>P</i>';2:3κ^2^<i>P</i>:<i>P</i>'-di-μ-bromido-1:2κ^4^<i>Br</i>:<i>Br</i>-bromido-3κ<i>Br</i>-tricopper(I) acetone hemisolvate
Shi, Wen-Juan; Acta Crystallographica Section E 64 (2008) m1411–; doi:10.1107/S1600536808032789

data_2219999
_publ_section_title
;Tris[\m-1,2-bis(diphenylphosphino)ethane]-1:2\k^2^<i>P</i>:<i>P</i>';1:3\k^2^<i>P</i>:<i>P</i>';2:3\k^2^<i>P</i>:<i>P</i>'-di-\m-bromido-1:2\k^4^<i>Br</i>:<i>Br</i>-bromido-3\k<i>Br</i>-tricopper(I)
 acetone hemisolvate
;
_journal_coeditor_code           SJ2547
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1411
_journal_paper_doi               10.1107/S1600536808032789
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu3 Br3 (C26 H24 P2)3], 0.5C3 H6 O'
_chemical_formula_moiety         'C78 H72 Br3 Cu3 P6, 0.5(C3 H6 O)'
_chemical_formula_sum            'C79.5 H75 Br3 Cu3 O0.5 P6'
_chemical_formula_weight         1654.56
_chemical_name_systematic
;
Tris[\m-1,2-bis(diphenylphosphino)ethane]-1:2\k^2^<i>P</i>:<i>P</i>';
1:3\k^2^<i>P</i>:<i>P</i>';2:3\k^2^<i>P</i>:<i>P</i>'-di-\m-bromido-
1:2\k^4^Br:Br-bromido-3\kBr-tricopper(I) acetone hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.9240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6878(10)
_cell_length_b                   17.1080(9)
_cell_length_c                   25.2742(13)
_cell_measurement_reflns_used    4594
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.32
_cell_volume                     7596.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX area-detector
;
_diffrn_measurement_method       '\f and \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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38020
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.566
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13376
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0665P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                8616
_reflns_number_total             13376
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2547.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C79.5 H75 Br3 Cu3 O0.50 P6'
_cod_database_code               2219999
_cod_database_fobs_code          2219999