#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:29:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180081 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052794.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_7052794
loop_
_publ_author_name
'Farra, Ramzi'
'Thiel, Kerstin'
'Winter, Alette'
'Klamroth, Tillmann'
'Pöppl, Andreas'
'Kelling, Alexandra'
'Schilde, Uwe'
'Taubert, Andreas'
'Strauch, Peter'
_publ_section_title
;
 Tetrahalidocuprates(ii)---structure and EPR spectroscopy. Part 1:
 Tetrabromidocuprates(ii)
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2793
_journal_paper_doi               10.1039/c1nj20271e
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         '2(C24 H20 P), Cu Br4'
_chemical_formula_sum            'C48 H40 Br4 Cu P2'
_chemical_formula_weight         1061.92
_chemical_melting_point          460.5(15)
_chemical_name_systematic
;
Bis(tetraphenylphosphonium)tetrabromocuprate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.914(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8617(17)
_cell_length_b                   19.554(2)
_cell_length_c                   21.072(3)
_cell_measurement_reflns_used    8317
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      1.84
_cell_volume                     4473.0(11)
_computing_cell_refinement       'X-AREA (Stoe, 2004)'
_computing_data_collection       'X-AREA (Stoe, 2004)'
_computing_data_reduction        'X-RED (Stoe, 2004)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
180 frames, exposure time per frame = 5 min
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scan, 1.0 °'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_T_max  0.5282
_exptl_absorpt_correction_T_min  0.5199
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'X-RED (Stoe, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0457
_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/[σ²(Fo²)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                2532
_reflns_number_total             3952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20271e.txt
_cod_data_source_block           farra6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '459-462' was changed to '460.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4473.1(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7052794
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.5264(4) -0.1590(3) 0.9797(3) 0.0425(13) Uani 1 1 d .
C2 C -0.6449(4) -0.1332(3) 0.9811(3) 0.0526(15) Uani 1 1 d .
H2 H -0.6726 -0.1012 0.9514 0.063 Uiso 1 1 calc R
C3 C -0.7228(5) -0.1567(4) 1.0287(3) 0.070(2) Uani 1 1 d .
H3 H -0.8023 -0.1394 1.0307 0.084 Uiso 1 1 calc R
C4 C -0.6828(6) -0.2046(4) 1.0717(3) 0.069(2) Uani 1 1 d .
H4 H -0.7358 -0.2206 1.1021 0.083 Uiso 1 1 calc R
C5 C -0.5663(6) -0.2290(3) 1.0704(3) 0.0628(17) Uani 1 1 d .
H5 H -0.5391 -0.2608 1.1005 0.075 Uiso 1 1 calc R
C6 C -0.4876(6) -0.2069(3) 1.0246(3) 0.0560(16) Uani 1 1 d .
H6 H -0.4080 -0.2242 1.0238 0.067 Uiso 1 1 calc R
C7 C -0.3883(4) -0.1961(3) 0.8671(3) 0.0372(12) Uani 1 1 d .
C8 C -0.4275(5) -0.2629(3) 0.8749(3) 0.0498(14) Uani 1 1 d .
H8 H -0.4717 -0.2747 0.9103 0.060 Uiso 1 1 calc R
C9 C -0.4013(6) -0.3118(3) 0.8304(3) 0.0613(17) Uani 1 1 d .
H9 H -0.4279 -0.3565 0.8361 0.074 Uiso 1 1 calc R
C10 C -0.3360(6) -0.2953(3) 0.7776(3) 0.0606(17) Uani 1 1 d .
H10 H -0.3186 -0.3288 0.7478 0.073 Uiso 1 1 calc R
C11 C -0.2972(6) -0.2297(3) 0.7693(3) 0.0595(16) Uani 1 1 d .
H11 H -0.2536 -0.2183 0.7335 0.071 Uiso 1 1 calc R
C12 C -0.3219(5) -0.1799(3) 0.8134(3) 0.0494(14) Uani 1 1 d .
H12 H -0.2943 -0.1354 0.8075 0.059 Uiso 1 1 calc R
C13 C -0.2808(4) -0.1060(3) 0.9671(2) 0.0366(12) Uani 1 1 d .
C14 C -0.1650(4) -0.1183(3) 0.9431(3) 0.0432(13) Uani 1 1 d .
H14 H -0.1570 -0.1401 0.9042 0.052 Uiso 1 1 calc R
C15 C -0.0617(5) -0.0973(3) 0.9784(3) 0.0543(16) Uani 1 1 d .
H15 H 0.0163 -0.1057 0.9632 0.065 Uiso 1 1 calc R
C16 C -0.0729(5) -0.0646(3) 1.0349(3) 0.0496(14) Uani 1 1 d .
H16 H -0.0026 -0.0509 1.0578 0.060 Uiso 1 1 calc R
C17 C -0.1862(5) -0.0518(3) 1.0583(3) 0.0524(15) Uani 1 1 d .
H17 H -0.1930 -0.0299 1.0972 0.063 Uiso 1 1 calc R
C18 C -0.2908(5) -0.0714(3) 1.0239(3) 0.0474(14) Uani 1 1 d .
H18 H -0.3682 -0.0613 1.0390 0.057 Uiso 1 1 calc R
C19 C -0.4778(4) -0.0585(3) 0.8798(2) 0.0380(12) Uani 1 1 d .
C20 C -0.4240(4) 0.0058(3) 0.8850(2) 0.0407(13) Uani 1 1 d .
H20 H -0.3539 0.0123 0.9109 0.049 Uiso 1 1 calc R
C21 C -0.4754(5) 0.0600(3) 0.8516(3) 0.0528(15) Uani 1 1 d .
H21 H -0.4400 0.1032 0.8548 0.063 Uiso 1 1 calc R
C22 C -0.5796(5) 0.0498(3) 0.8134(3) 0.0554(17) Uani 1 1 d .
H22 H -0.6151 0.0869 0.7920 0.066 Uiso 1 1 calc R
C23 C -0.6316(5) -0.0132(4) 0.8064(3) 0.0541(16) Uani 1 1 d .
H23 H -0.7014 -0.0191 0.7803 0.065 Uiso 1 1 calc R
C24 C -0.5799(5) -0.0677(3) 0.8383(3) 0.0503(14) Uani 1 1 d .
H24 H -0.6129 -0.1112 0.8323 0.060 Uiso 1 1 calc R
Br1 Br 0.11576(5) 0.03058(3) 0.68504(3) 0.04515(18) Uani 1 1 d .
Br2 Br -0.08907(6) -0.11973(4) 0.67278(4) 0.0668(2) Uani 1 1 d .
Cu1 Cu 0.0000 -0.04347(5) 0.7500 0.0387(2) Uani 1 2 d S
P1 P -0.41754(11) -0.13016(7) 0.92285(7) 0.0363(3) Uani 1 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'
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'
P P 0.1023 0.0942 '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
C2 C1 C6 119.5(5) . .
C2 C1 P1 122.2(5) . .
C6 C1 P1 118.3(4) . .
C1 C2 C3 118.6(6) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C4 C3 C2 120.7(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 120.4(6) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 120.4(7) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 120.5(6) . .
C5 C6 H6 119.7 . .
C1 C6 H6 119.7 . .
C8 C7 C12 118.6(5) . .
C8 C7 P1 122.8(4) . .
C12 C7 P1 118.6(4) . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C8 C9 C10 120.8(6) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 119.5(6) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C10 C11 C12 120.6(6) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C11 C12 C7 120.2(5) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C18 C13 C14 119.8(5) . .
C18 C13 P1 119.5(4) . .
C14 C13 P1 120.6(4) . .
C15 C14 C13 118.6(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C16 C15 C14 120.9(5) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 120.8(5) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C16 C17 C18 119.7(5) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C17 C18 C13 120.2(5) . .
C17 C18 H18 119.9 . .
C13 C18 H18 119.9 . .
C20 C19 C24 119.3(5) . .
C20 C19 P1 121.6(4) . .
C24 C19 P1 119.1(4) . .
C21 C20 C19 119.5(5) . .
C21 C20 H20 120.3 . .
C19 C20 H20 120.3 . .
C20 C21 C22 119.8(6) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 121.5(6) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C22 C23 C24 119.3(5) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C23 C24 C19 120.6(6) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
Br1 Cu1 Br1 105.07(5) 2_556 .
Br1 Cu1 Br2 124.19(2) 2_556 .
Br1 Cu1 Br2 101.41(2) . .
Br1 Cu1 Br2 101.41(2) 2_556 2_556
Br1 Cu1 Br2 124.19(2) . 2_556
Br2 Cu1 Br2 102.71(5) . 2_556
C7 P1 C19 107.7(2) . .
C7 P1 C13 111.8(2) . .
C19 P1 C13 110.0(2) . .
C7 P1 C1 110.4(2) . .
C19 P1 C1 110.3(2) . .
C13 P1 C1 106.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(7) .
C1 C6 1.387(8) .
C1 P1 1.801(5) .
C2 C3 1.409(8) .
C2 H2 0.9300 .
C3 C4 1.364(10) .
C3 H3 0.9300 .
C4 C5 1.353(9) .
C4 H4 0.9300 .
C5 C6 1.380(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.386(7) .
C7 C12 1.397(7) .
C7 P1 1.780(5) .
C8 C9 1.373(8) .
C8 H8 0.9300 .
C9 C10 1.379(9) .
C9 H9 0.9300 .
C10 C11 1.365(9) .
C10 H10 0.9300 .
C11 C12 1.379(8) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.383(7) .
C13 C14 1.393(7) .
C13 P1 1.790(5) .
C14 C15 1.387(7) .
C14 H14 0.9300 .
C15 C16 1.361(8) .
C15 H15 0.9300 .
C16 C17 1.364(7) .
C16 H16 0.9300 .
C17 C18 1.382(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.389(7) .
C19 C24 1.401(7) .
C19 P1 1.783(5) .
C20 C21 1.380(7) .
C20 H20 0.9300 .
C21 C22 1.381(8) .
C21 H21 0.9300 .
C22 C23 1.361(9) .
C22 H22 0.9300 .
C23 C24 1.370(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
Br1 Cu1 2.3805(8) .
Br2 Cu1 2.3880(9) .
Cu1 Br1 2.3805(8) 2_556
Cu1 Br2 2.3880(9) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 0.1(9)
P1 C1 C2 C3 -177.7(5)
C1 C2 C3 C4 -1.0(10)
C2 C3 C4 C5 1.7(11)
C3 C4 C5 C6 -1.5(11)
C4 C5 C6 C1 0.6(10)
C2 C1 C6 C5 0.1(9)
P1 C1 C6 C5 178.0(5)
C12 C7 C8 C9 -0.1(8)
P1 C7 C8 C9 -179.5(4)
C7 C8 C9 C10 -0.1(9)
C8 C9 C10 C11 -0.1(10)
C9 C10 C11 C12 0.4(10)
C10 C11 C12 C7 -0.6(9)
C8 C7 C12 C11 0.4(8)
P1 C7 C12 C11 179.9(5)
C18 C13 C14 C15 2.3(8)
P1 C13 C14 C15 178.5(4)
C13 C14 C15 C16 -0.8(9)
C14 C15 C16 C17 0.1(10)
C15 C16 C17 C18 -0.8(10)
C16 C17 C18 C13 2.3(9)
C14 C13 C18 C17 -3.1(9)
P1 C13 C18 C17 -179.3(5)
C24 C19 C20 C21 3.0(8)
P1 C19 C20 C21 -178.8(4)
C19 C20 C21 C22 0.1(8)
C20 C21 C22 C23 -1.9(9)
C21 C22 C23 C24 0.5(9)
C22 C23 C24 C19 2.7(9)
C20 C19 C24 C23 -4.4(8)
P1 C19 C24 C23 177.3(4)
C8 C7 P1 C19 -131.3(5)
C12 C7 P1 C19 49.3(5)
C8 C7 P1 C13 107.8(5)
C12 C7 P1 C13 -71.6(5)
C8 C7 P1 C1 -10.8(5)
C12 C7 P1 C1 169.8(4)
C20 C19 P1 C7 -124.9(4)
C24 C19 P1 C7 53.3(5)
C20 C19 P1 C13 -2.9(5)
C24 C19 P1 C13 175.3(4)
C20 C19 P1 C1 114.5(5)
C24 C19 P1 C1 -67.3(5)
C18 C13 P1 C7 -161.0(4)
C14 C13 P1 C7 22.7(5)
C18 C13 P1 C19 79.4(5)
C14 C13 P1 C19 -96.9(5)
C18 C13 P1 C1 -40.2(5)
C14 C13 P1 C1 143.5(4)
C2 C1 P1 C7 -110.6(5)
C6 C1 P1 C7 71.6(5)
C2 C1 P1 C19 8.3(6)
C6 C1 P1 C19 -169.5(4)
C2 C1 P1 C13 127.7(5)
C6 C1 P1 C13 -50.1(5)
