#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:15:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010287.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_7010287
loop_
_publ_author_name
'Ainscough, Eric W.'
'Brodie, Andrew M.'
'Burrell, Anthony K.'
'Freeman, Graham H.'
'Jameson, Geoffrey B.'
'Bowmaker, Graham A.'
'Hanna, John V.'
'Healy, Peter C.'
_publ_section_title
;
 Structural and spectroscopic studies on three- and two-co-ordinate
 copper(I) halide tribenzylphosphine complexes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              144
_journal_paper_doi               10.1039/b007698h
_journal_year                    2001
_chemical_formula_moiety         'C42 H42 Cl Cu P2'
_chemical_formula_sum            'C42 H42 Cl Cu P2'
_chemical_formula_weight         707.69
_chemical_name_systematic
; 
 ? 
;
_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                 109.5710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4813(3)
_cell_length_b                   12.21130(10)
_cell_length_c                   25.1532(3)
_cell_measurement_reflns_used    6837
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.72
_cell_volume                     7374.50(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'ω scans'
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            21077
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.7354
_exptl_absorpt_correction_T_min  0.5924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0324
_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)+(0.0431P)²+5.4436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                6837
_reflns_number_total             7955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007698h.txt
_cod_data_source_block           cup2cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monolcinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7374.49(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010287
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.176428(9) 0.335121(17) 0.130783(9) 0.04177(7) Uani 1 1 d . . .
Cl Cl 0.19735(3) 0.15978(5) 0.15718(3) 0.07698(19) Uani 1 1 d . . .
P1 P 0.124265(18) 0.32768(3) 0.039341(18) 0.03693(10) Uani 1 1 d . . .
P2 P 0.216076(17) 0.46562(4) 0.193188(18) 0.03769(10) Uani 1 1 d . . .
C11 C 0.08057(8) 0.20372(15) 0.02039(8) 0.0468(4) Uani 1 1 d . . .
H11A H 0.0557 0.2120 -0.0182 0.056 Uiso 1 1 calc R . .
H11G H 0.1047 0.1420 0.0210 0.056 Uiso 1 1 calc R . .
C111 C 0.04559(7) 0.17493(15) 0.05667(8) 0.0448(4) Uani 1 1 d . . .
C112 C 0.01879(10) 0.24980(19) 0.07953(11) 0.0694(6) Uani 1 1 d . . .
H11B H 0.0222 0.3241 0.0732 0.083 Uiso 1 1 calc R . .
C113 C -0.01327(11) 0.2171(2) 0.11194(13) 0.0786(7) Uani 1 1 d . . .
H11C H -0.0308 0.2695 0.1270 0.094 Uiso 1 1 calc R . .
C114 C -0.01919(11) 0.1090(2) 0.12171(12) 0.0787(7) Uani 1 1 d . . .
H11D H -0.0408 0.0871 0.1431 0.094 Uiso 1 1 calc R . .
C115 C 0.00702(17) 0.0335(2) 0.09974(18) 0.1170(14) Uani 1 1 d . . .
H11E H 0.0035 -0.0405 0.1064 0.140 Uiso 1 1 calc R . .
C116 C 0.03901(14) 0.0662(2) 0.06743(15) 0.0948(10) Uani 1 1 d . . .
H11F H 0.0565 0.0132 0.0527 0.114 Uiso 1 1 calc R . .
C12 C 0.07917(8) 0.44447(15) 0.00457(8) 0.0488(4) Uani 1 1 d . . .
H12A H 0.0511 0.4539 0.0225 0.059 Uiso 1 1 calc R . .
H12G H 0.1019 0.5101 0.0121 0.059 Uiso 1 1 calc R . .
C121 C 0.04976(8) 0.43701(16) -0.05825(8) 0.0483(4) Uani 1 1 d . . .
C122 C 0.00076(8) 0.3778(2) -0.08085(9) 0.0634(6) Uani 1 1 d . . .
H12B H -0.0150 0.3440 -0.0567 0.076 Uiso 1 1 calc R . .
C123 C -0.02516(9) 0.3679(3) -0.13889(10) 0.0775(7) Uani 1 1 d . . .
H12C H -0.0574 0.3262 -0.1532 0.093 Uiso 1 1 calc R . .
C124 C -0.00310(10) 0.4200(3) -0.17520(10) 0.0780(7) Uani 1 1 d . . .
H12D H -0.0205 0.4140 -0.2140 0.094 Uiso 1 1 calc R . .
C125 C 0.04486(11) 0.4810(2) -0.15383(10) 0.0712(6) Uani 1 1 d . . .
H12E H 0.0595 0.5170 -0.1783 0.085 Uiso 1 1 calc R . .
C126 C 0.07141(9) 0.48876(18) -0.09596(9) 0.0575(5) Uani 1 1 d . . .
H12F H 0.1041 0.5291 -0.0820 0.069 Uiso 1 1 calc R . .
C13 C 0.16902(7) 0.30295(15) -0.00402(8) 0.0441(4) Uani 1 1 d . . .
H13A H 0.1819 0.2277 0.0016 0.053 Uiso 1 1 calc R . .
H13B H 0.1465 0.3110 -0.0434 0.053 Uiso 1 1 calc R . .
C131 C 0.21919(7) 0.37727(15) 0.00813(7) 0.0420(4) Uani 1 1 d . . .
C132 C 0.22734(9) 0.44281(18) -0.03397(9) 0.0555(5) Uani 1 1 d . . .
H13C H 0.2006 0.4436 -0.0698 0.067 Uiso 1 1 calc R . .
C133 C 0.27495(10) 0.5068(2) -0.02290(10) 0.0660(6) Uani 1 1 d . . .
H13D H 0.2799 0.5496 -0.0515 0.079 Uiso 1 1 calc R . .
C134 C 0.31483(9) 0.50742(19) 0.02989(10) 0.0610(5) Uani 1 1 d . . .
H13E H 0.3464 0.5511 0.0372 0.073 Uiso 1 1 calc R . .
C135 C 0.30764(8) 0.44243(17) 0.07219(9) 0.0514(4) Uani 1 1 d . . .
H13F H 0.3344 0.4425 0.1080 0.062 Uiso 1 1 calc R . .
C136 C 0.26052(7) 0.37737(16) 0.06105(8) 0.0451(4) Uani 1 1 d . . .
H13G H 0.2565 0.3330 0.0895 0.054 Uiso 1 1 calc R . .
C21 C 0.27767(7) 0.41915(16) 0.25200(7) 0.0454(4) Uani 1 1 d . . .
H21A H 0.2875 0.4755 0.2809 0.054 Uiso 1 1 calc R . .
H21B H 0.2676 0.3540 0.2685 0.054 Uiso 1 1 calc R . .
C211 C 0.32834(7) 0.39369(15) 0.23571(8) 0.0452(4) Uani 1 1 d . . .
C212 C 0.37350(8) 0.4647(2) 0.25080(11) 0.0648(6) Uani 1 1 d . . .
H21C H 0.3721 0.5289 0.2701 0.078 Uiso 1 1 calc R . .
C213 C 0.42075(9) 0.4406(3) 0.23725(13) 0.0805(7) Uani 1 1 d . . .
H21D H 0.4505 0.4893 0.2472 0.097 Uiso 1 1 calc R . .
C214 C 0.42402(10) 0.3454(2) 0.20927(12) 0.0773(7) Uani 1 1 d . . .
H21E H 0.4560 0.3294 0.2007 0.093 Uiso 1 1 calc R . .
C215 C 0.37952(9) 0.2737(2) 0.19406(10) 0.0658(6) Uani 1 1 d . . .
H21F H 0.3815 0.2093 0.1751 0.079 Uiso 1 1 calc R . .
C216 C 0.33176(8) 0.29766(16) 0.20697(8) 0.0506(4) Uani 1 1 d . . .
H21G H 0.3019 0.2492 0.1964 0.061 Uiso 1 1 calc R . .
C22 C 0.17121(8) 0.51458(15) 0.23285(8) 0.0471(4) Uani 1 1 d . . .
H22A H 0.1907 0.5713 0.2590 0.057 Uiso 1 1 calc R . .
H22B H 0.1377 0.5467 0.2067 0.057 Uiso 1 1 calc R . .
C221 C 0.15536(7) 0.42377(16) 0.26509(8) 0.0468(4) Uani 1 1 d . . .
C222 C 0.18465(9) 0.4087(2) 0.32229(9) 0.0599(5) Uani 1 1 d . . .
H22C H 0.2132 0.4568 0.3408 0.072 Uiso 1 1 calc R . .
C223 C 0.17188(12) 0.3233(2) 0.35180(12) 0.0762(7) Uani 1 1 d . . .
H22D H 0.1919 0.3141 0.3899 0.091 Uiso 1 1 calc R . .
C224 C 0.12976(13) 0.2520(2) 0.32496(15) 0.0871(9) Uani 1 1 d . . .
H22E H 0.1214 0.1942 0.3448 0.104 Uiso 1 1 calc R . .
C225 C 0.09974(12) 0.2659(2) 0.26837(15) 0.0854(8) Uani 1 1 d . . .
H22F H 0.0709 0.2180 0.2504 0.102 Uiso 1 1 calc R . .
C226 C 0.11252(10) 0.35125(19) 0.23833(11) 0.0641(6) Uani 1 1 d . . .
H22G H 0.0924 0.3600 0.2002 0.077 Uiso 1 1 calc R . .
C23 C 0.24187(7) 0.59442(15) 0.17201(8) 0.0466(4) Uani 1 1 d . . .
H23A H 0.2559 0.6409 0.2050 0.056 Uiso 1 1 calc R . .
H23B H 0.2730 0.5770 0.1595 0.056 Uiso 1 1 calc R . .
C231 C 0.19979(7) 0.65874(13) 0.12604(8) 0.0427(4) Uani 1 1 d . . .
C232 C 0.16274(8) 0.73026(16) 0.13867(9) 0.0529(4) Uani 1 1 d . . .
H23C H 0.1634 0.7365 0.1757 0.063 Uiso 1 1 calc R . .
C233 C 0.12510(9) 0.7920(2) 0.09688(11) 0.0671(6) Uani 1 1 d . . .
H23D H 0.1011 0.8397 0.1063 0.081 Uiso 1 1 calc R . .
C234 C 0.12279(10) 0.7835(2) 0.04172(11) 0.0687(6) Uani 1 1 d . . .
H23E H 0.0972 0.8245 0.0137 0.082 Uiso 1 1 calc R . .
C235 C 0.15889(12) 0.7135(2) 0.02834(10) 0.0703(6) Uani 1 1 d . . .
H23F H 0.1577 0.7075 -0.0089 0.084 Uiso 1 1 calc R . .
C236 C 0.19717(10) 0.65160(16) 0.07011(9) 0.0579(5) Uani 1 1 d . . .
H23G H 0.2213 0.6048 0.0604 0.069 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
P2 Cu P1 136.528(18) . . ?
P2 Cu Cl 117.76(2) . . ?
P1 Cu Cl 105.34(2) . . ?
C11 P1 C13 98.73(8) . . ?
C11 P1 C12 106.49(9) . . ?
C13 P1 C12 104.74(9) . . ?
C11 P1 Cu 113.44(6) . . ?
C13 P1 Cu 109.97(6) . . ?
C12 P1 Cu 120.89(6) . . ?
C23 P2 C21 101.71(8) . . ?
C23 P2 C22 102.93(9) . . ?
C21 P2 C22 100.37(9) . . ?
C23 P2 Cu 121.75(6) . . ?
C21 P2 Cu 114.04(6) . . ?
C22 P2 Cu 113.25(6) . . ?
C111 C11 P1 117.44(13) . . ?
C116 C111 C112 116.6(2) . . ?
C116 C111 C11 118.50(19) . . ?
C112 C111 C11 124.85(17) . . ?
C111 C112 C113 121.6(2) . . ?
C114 C113 C112 120.4(2) . . ?
C115 C114 C113 119.0(2) . . ?
C114 C115 C116 120.5(3) . . ?
C111 C116 C115 121.7(2) . . ?
C121 C12 P1 117.34(13) . . ?
C122 C121 C126 117.56(19) . . ?
C122 C121 C12 121.56(17) . . ?
C126 C121 C12 120.87(19) . . ?
C121 C122 C123 121.3(2) . . ?
C124 C123 C122 120.0(2) . . ?
C123 C124 C125 119.8(2) . . ?
C124 C125 C126 120.3(2) . . ?
C125 C126 C121 121.1(2) . . ?
C131 C13 P1 115.43(12) . . ?
C136 C131 C132 117.82(17) . . ?
C136 C131 C13 120.71(16) . . ?
C132 C131 C13 121.37(17) . . ?
C133 C132 C131 120.76(19) . . ?
C134 C133 C132 120.6(2) . . ?
C133 C134 C135 119.5(2) . . ?
C134 C135 C136 120.01(19) . . ?
C135 C136 C131 121.29(17) . . ?
C211 C21 P2 114.80(13) . . ?
C212 C211 C216 118.45(18) . . ?
C212 C211 C21 120.16(18) . . ?
C216 C211 C21 121.36(17) . . ?
C211 C212 C213 120.5(2) . . ?
C214 C213 C212 120.7(2) . . ?
C213 C214 C215 119.5(2) . . ?
C214 C215 C216 120.2(2) . . ?
C215 C216 C211 120.6(2) . . ?
C221 C22 P2 112.21(12) . . ?
C226 C221 C222 118.5(2) . . ?
C226 C221 C22 121.08(19) . . ?
C222 C221 C22 120.37(18) . . ?
C223 C222 C221 120.9(2) . . ?
C224 C223 C222 120.1(3) . . ?
C223 C224 C225 120.0(2) . . ?
C224 C225 C226 120.2(3) . . ?
C221 C226 C225 120.2(2) . . ?
C231 C23 P2 115.70(12) . . ?
C236 C231 C232 117.53(18) . . ?
C236 C231 C23 121.66(17) . . ?
C232 C231 C23 120.79(18) . . ?
C233 C232 C231 121.1(2) . . ?
C234 C233 C232 120.7(2) . . ?
C233 C234 C235 119.2(2) . . ?
C234 C235 C236 120.6(2) . . ?
C231 C236 C235 120.9(2) . . ?
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
Cu P2 2.2275(5) . ?
Cu P1 2.2399(5) . ?
Cu Cl 2.2521(6) . ?
P1 C11 1.8446(18) . ?
P1 C13 1.8477(17) . ?
P1 C12 1.8564(18) . ?
P2 C23 1.8505(18) . ?
P2 C21 1.8489(17) . ?
P2 C22 1.8502(17) . ?
C11 C111 1.515(3) . ?
C111 C116 1.377(3) . ?
C111 C112 1.377(3) . ?
C112 C113 1.392(3) . ?
C113 C114 1.360(4) . ?
C114 C115 1.359(4) . ?
C115 C116 1.389(4) . ?
C12 C121 1.508(3) . ?
C121 C122 1.389(3) . ?
C121 C126 1.398(3) . ?
C122 C123 1.391(3) . ?
C123 C124 1.378(3) . ?
C124 C125 1.377(4) . ?
C125 C126 1.388(3) . ?
C13 C131 1.513(3) . ?
C131 C136 1.394(3) . ?
C131 C132 1.397(3) . ?
C132 C133 1.390(3) . ?
C133 C134 1.376(3) . ?
C134 C135 1.388(3) . ?
C135 C136 1.388(3) . ?
C21 C211 1.512(2) . ?
C211 C212 1.388(3) . ?
C211 C216 1.396(3) . ?
C212 C213 1.388(3) . ?
C213 C214 1.376(4) . ?
C214 C215 1.381(4) . ?
C215 C216 1.392(3) . ?
C22 C221 1.507(3) . ?
C221 C226 1.392(3) . ?
C221 C222 1.393(3) . ?
C222 C223 1.381(3) . ?
C223 C224 1.371(4) . ?
C224 C225 1.382(4) . ?
C225 C226 1.388(4) . ?
C23 C231 1.508(3) . ?
C231 C236 1.388(3) . ?
C231 C232 1.399(3) . ?
C232 C233 1.385(3) . ?
C233 C234 1.373(4) . ?
C234 C235 1.378(4) . ?
C235 C236 1.393(3) . ?
