Bromo(<i>N</i>,<i>N</i>-dibutyl-<i>N</i>'-phenylthiourea-<i>S</i>)bis(triphenylphosphine-<i>P</i>)copper(I), [Cu(PPh~3~)~2~(dbptH)Br]
Singh, R.; Dikshit, S. K.; Acta Crystallographica Section C 52 (1996) 635–637; doi:10.1107/S0108270195006500

data_2004648
_publ_section_title
;Bromo(<i>N</i>,<i>N</i>-dibutyl-<i>N</i>'-phenylthiourea-<i>S</i>)bis(triphenylphosphine-<i>P</i>)copper(I),
 [Cu(PPh~3~)~2~(dbptH)Br]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              635
_journal_page_last               637
_journal_paper_doi               10.1107/S0108270195006500
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'Cu C51 H54 N2 P2 S Br'
_chemical_formula_iupac          '[Cu Br (C15 H24 N2 S)(C18 H15 P)2]'
_chemical_formula_moiety         'C51 H54 Br1 Cu1 N2 P2 S1'
_chemical_formula_sum            'C51 H54 Br Cu N2 P2 S'
_chemical_formula_weight         932.46
_chemical_melting_point          423
_chemical_name_common
;
Bromo-bis(triphenylphosphine-P})-(N,N-dibutyl-N'-phenylthiourea-S)
copper(I)
;
_chemical_name_systematic
;
Bromobis(triphenylphosphine-P})-(N,N-dibutyl-N'-phenylthiourea-S)
copper(I)
;
_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           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                87.630(10)
_cell_angle_beta                 78.64(2)
_cell_angle_gamma                66.760(10)
_cell_formula_units_Z            2
_cell_length_a                   13.226(2)
_cell_length_b                   13.230(2)
_cell_length_c                   14.908(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      12
_cell_volume                     2348.1(7)
_computing_cell_refinement       'CAD-4 MACH PC Software'
_computing_data_collection       'CAD-4 MACH-PC Software (Enraf-Nonius, 1993)'
_computing_data_reduction
'Xtal3.2 DIFDAT SORTRF ADDREF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal3.2
_computing_publication_material  'Xtal3.2 CIFIO'
_computing_structure_refinement  'Xtal3.2 CRYLSQ'
_computing_structure_solution    'Xtal3.2 SIMPEL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .013
_diffrn_reflns_av_sigmaI/netI    .033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6438
_diffrn_reflns_reduction_process No_monochr_Lp_applied
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 225
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      1.321
_exptl_crystal_description       cubic
_exptl_crystal_F_000             967.85
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .671
_refine_diff_density_min         -.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.854
_refine_ls_goodness_of_fit_obs   2.225
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         0.27E-3
_refine_ls_shift/esd_mean        0.1068E-4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .034
_refine_ls_wR_factor_obs         .032
_reflns_number_observed          3973
_reflns_number_total             6117
_reflns_observed_criterion       refl_observed_if_Inet_>3_\s(Inet)
_cod_data_source_file            na1183.cif
_cod_data_source_block           rams2
_cod_original_formula_sum        'C51 H54 Br1 Cu1 N2 P2 S1'
_cod_database_code               2004648