#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323839
loop_
_publ_author_name
'Pericles D. Akrivos'
'Petros P. Karagiannidis'
'Catherine P. Raptopoulou'
'Aris Terzis'
'Stefan Stoyanov'
_publ_section_title
;
 Reactions of Copper(I) Halides with Tertiary Phosphines. The Unique
 Structure of [Cu(tribenzylphosphine)2][CuBr2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4082
_journal_page_last               4083
_journal_paper_doi               10.1021/ic951387n
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C42 H42 Br2 Cu2 P2'
_chemical_formula_weight         895.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.8294(13)
_cell_length_b                   13.8294(13)
_cell_length_c                   17.429(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      11
_cell_volume                     2886.8(5)
_computing_cell_refinement       'Program Least by Crystal Logic software'
_computing_data_collection       'Program Collect by Crystal Logic software'
_computing_data_reduction        'Program Reduce by Crystal Logic software'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'P21 Nicolet'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  Zr-filtered
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3503
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.06
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  1.24
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      1.52
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.276
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.399
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0265
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0284P)²+7.0416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1111
_refine_ls_wR_factor_obs         0.0657
_reflns_number_observed          738
_reflns_number_total             1133
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951387n.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+7.0416P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+7.0416P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4323839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0476(4) 0.0476(4) 0.0320(6) 0.000 0.000 0.0238(2)
P 0.0373(6) 0.0373(6) 0.0306(8) 0.000 0.000 0.0186(3)
Cu2 0.0579(5) 0.0579(5) 0.0465(7) 0.000 0.000 0.0290(3)
Br 0.0941(5) 0.0941(5) 0.0473(5) 0.000 0.000 0.0470(2)
C1 0.050(3) 0.048(2) 0.041(2) 0.006(2) 0.010(2) 0.022(2)
C2 0.039(2) 0.036(2) 0.040(2) 0.009(2) 0.006(2) 0.016(2)
C3 0.048(3) 0.049(2) 0.051(2) 0.002(2) -0.002(2) 0.021(2)
C4 0.076(4) 0.048(3) 0.052(3) -0.005(2) 0.008(3) 0.018(3)
C5 0.077(4) 0.051(3) 0.094(4) 0.010(3) 0.028(3) 0.038(3)
C6 0.065(3) 0.068(3) 0.103(4) 0.013(3) -0.002(3) 0.044(3)
C7 0.063(3) 0.053(3) 0.060(3) 0.001(2) -0.012(2) 0.028(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.0000 0.0424(3) Uani 1 d S .
P P 0.0000 0.0000 0.12597(8) 0.0351(4) Uani 1 d S .
Cu2 Cu 0.0000 0.0000 0.5000 0.0541(4) Uani 1 d S .
Br Br 0.0000 0.0000 0.37334(4) 0.0785(4) Uani 1 d S .
C1 C -0.0739(4) -0.1407(4) 0.1670(3) 0.0474(10) Uani 1 d . .
C2 C -0.0375(3) -0.2154(3) 0.1310(2) 0.0397(8) Uani 1 d . .
C3 C -0.0853(4) -0.2721(3) 0.0640(2) 0.0507(10) Uani 1 d . .
C4 C -0.0494(5) -0.3386(4) 0.0301(3) 0.0643(13) Uani 1 d . .
C5 C 0.0350(5) -0.3485(4) 0.0614(3) 0.0717(15) Uani 1 d . .
C6 C 0.0828(5) -0.2943(5) 0.1273(4) 0.074(2) Uani 1 d . .
C7 C 0.0475(4) -0.2282(4) 0.1618(3) 0.0593(12) Uani 1 d . .
H1A H -0.0628(30) -0.1370(30) 0.2152(24) 0.041(11) Uiso 1 d . .
H1B H -0.1463(38) -0.1666(36) 0.1615(23) 0.057(13) Uiso 1 d . .
H3 H -0.1379(34) -0.2638(31) 0.0461(22) 0.044(11) Uiso 1 d . .
H4 H -0.0829(36) -0.3736(36) -0.0067(26) 0.052(13) Uiso 1 d . .
H5 H 0.0575(40) -0.3896(41) 0.0397(28) 0.075(16) Uiso 1 d . .
H6 H 0.1331(49) -0.2981(48) 0.1470(32) 0.094(20) Uiso 1 d . .
H7 H 0.0729(35) -0.1970(34) 0.2001(24) 0.050(14) Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P Cu1 P 180.0 10 . ?
C1 P C1 105.8(2) 3 . ?
C1 P C1 105.8(2) 3 2 ?
C1 P C1 105.8(2) . 2 ?
C1 P Cu1 112.97(15) 3 . ?
C1 P Cu1 112.97(15) . . ?
C1 P Cu1 112.97(15) 2 . ?
Br Cu2 Br 180.0 . 10_556 ?
C2 C1 P 111.6(3) . . ?
C3 C2 C7 117.0(4) . . ?
C3 C2 C1 121.1(4) . . ?
C7 C2 C1 121.9(4) . . ?
C4 C3 C2 120.9(5) . . ?
C5 C4 C3 120.7(5) . . ?
C6 C5 C4 119.6(5) . . ?
C5 C6 C7 120.2(5) . . ?
C6 C7 C2 121.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 P 2.1955(14) 10 ?
Cu1 P 2.1955(14) . ?
P C1 1.831(4) 3 ?
P C1 1.831(4) . ?
P C1 1.831(4) 2 ?
Cu2 Br 2.2076(8) . ?
Cu2 Br 2.2077(8) 10_556 ?
C1 C2 1.495(6) . ?
C2 C3 1.378(5) . ?
C2 C7 1.381(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.356(8) . ?
C5 C6 1.350(8) . ?
C6 C7 1.373(7) . ?
