Bis[chloridobis(triphenylphosphine)copper(I)-μ-chlorido]bis(1,2-diaminopropane)copper(II) acetonitrile disolvate
Habibi, Mohammad Hossein; Mikhak, Maryam; Harrington, Ross W.; Clegg, William; Acta Crystallographica Section E 63 (2007) m2305–m2306; doi:10.1107/S1600536807037282

data_2215005
_publ_section_title
;Bis[chloridobis(triphenylphosphine)copper(I)-\m-chlorido]bis(1,2-diaminopropane)copper(II)
 acetonitrile disolvate
;
_journal_coeditor_code           BT2455
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2305
_journal_page_last               m2306
_journal_paper_doi               10.1107/S1600536807037282
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu3 Cl4 (C3 H10 N2)2 (C18 H15 P1)4], 2 C2 H3 N'
_chemical_formula_moiety         'C78 H80 Cl4 Cu3 N4 P4, 2 C2 H3 N'
_chemical_formula_sum            'C82 H86 Cl4 Cu3 N6 P4'
_chemical_formula_weight         1611.87
_chemical_name_common
;
Bis[chloridobis(triphenylphosphine)copper(I)-\m-chlorido]\
bis(1,2-diaminopropane)copper(II) acetonitrile disolvate
;
_chemical_name_systematic
;
bis(1,2-diaminopropane-2\k^2^N,N')di-\m-chlorido-1:2\k^2^Cl,2:3\k^2^Cl-
dichlorido-1\kCl,3\kCl-tetrakis(triphenylphosphine)-1\k^2^P,3\k^2^P-
tricopper(I,II,I) acetonitrile disolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.957(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.896(3)
_cell_length_b                   9.4181(15)
_cell_length_c                   26.533(4)
_cell_measurement_reflns_used    32758
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      4.07
_cell_volume                     3957.4(11)
_computing_cell_refinement       'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32758
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1670
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.807
_refine_ls_extinction_coef       0.0032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6923
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0745P)^2^+8.3144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5038
_reflns_number_total             6923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2455.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215005
_cod_database_fobs_code          2215005