#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:15:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179806 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010288.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_7010288
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         'C33 H33 Cl Cu P'
_chemical_formula_sum            'C33 H33 Cl Cu P'
_chemical_formula_weight         559.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.710(5)
_cell_angle_beta                 97.485(4)
_cell_angle_gamma                95.759(5)
_cell_formula_units_Z            2
_cell_length_a                   9.902(3)
_cell_length_b                   10.432(4)
_cell_length_c                   14.326(5)
_cell_measurement_reflns_used    3444
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.09
_cell_volume                     1453.0(9)
_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      163(2)
_diffrn_measured_fraction_theta_full 0.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17080
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_correction_T_min  0.7703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.9581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3444
_reflns_number_total             5107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007698h.txt
_cod_data_source_block           gf61
_cod_original_cell_volume        1453.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.50713(5) 0.92865(5) 0.90320(3) 0.03155(17) Uani 1 1 d . . .
Cl Cl 0.36440(12) 1.07489(11) 0.95122(7) 0.0437(3) Uani 1 1 d . . .
P P 0.50673(10) 0.81791(9) 0.76693(7) 0.0253(2) Uani 1 1 d . . .
C1 C 0.3479(4) 0.7045(4) 0.7314(3) 0.0311(9) Uani 1 1 d . . .
H1A H 0.2677 0.7540 0.7232 0.037 Uiso 1 1 calc R . .
H1B H 0.3530 0.6549 0.6703 0.037 Uiso 1 1 calc R . .
C11 C 0.3311(4) 0.6123(4) 0.8065(3) 0.0281(9) Uani 1 1 d . . .
C12 C 0.2910(5) 0.6538(4) 0.8919(3) 0.0446(11) Uani 1 1 d . . .
H12A H 0.2661 0.7390 0.9019 0.054 Uiso 1 1 calc R . .
C13 C 0.2870(6) 0.5705(6) 0.9640(3) 0.0669(16) Uani 1 1 d . . .
H13A H 0.2597 0.5992 1.0226 0.080 Uiso 1 1 calc R . .
C14 C 0.3229(6) 0.4467(5) 0.9492(4) 0.0683(16) Uani 1 1 d . . .
H14A H 0.3214 0.3908 0.9983 0.082 Uiso 1 1 calc R . .
C15 C 0.3607(5) 0.4037(5) 0.8646(4) 0.0550(13) Uani 1 1 d . . .
H15A H 0.3838 0.3179 0.8546 0.066 Uiso 1 1 calc R . .
C16 C 0.3649(4) 0.4858(4) 0.7934(3) 0.0398(10) Uani 1 1 d . . .
H16A H 0.3913 0.4556 0.7348 0.048 Uiso 1 1 calc R . .
C2 C 0.6410(4) 0.7081(4) 0.7633(3) 0.0307(9) Uani 1 1 d . . .
H2A H 0.6321 0.6474 0.8124 0.037 Uiso 1 1 calc R . .
H2B H 0.6259 0.6564 0.7011 0.037 Uiso 1 1 calc R . .
C21 C 0.7854(4) 0.7770(3) 0.7791(3) 0.0282(9) Uani 1 1 d . . .
C26 C 0.8510(4) 0.8091(4) 0.7026(3) 0.0348(10) Uani 1 1 d . . .
H26A H 0.8051 0.7867 0.6401 0.042 Uiso 1 1 calc R . .
C25 C 0.9826(5) 0.8733(4) 0.7168(3) 0.0419(11) Uani 1 1 d . . .
H25A H 1.0256 0.8953 0.6639 0.050 Uiso 1 1 calc R . .
C24 C 1.0522(4) 0.9056(4) 0.8075(3) 0.0419(11) Uani 1 1 d . . .
H24A H 1.1425 0.9495 0.8170 0.050 Uiso 1 1 calc R . .
C23 C 0.9879(4) 0.8729(4) 0.8844(3) 0.0414(11) Uani 1 1 d . . .
H23A H 1.0352 0.8936 0.9467 0.050 Uiso 1 1 calc R . .
C22 C 0.8554(4) 0.8101(4) 0.8709(3) 0.0350(10) Uani 1 1 d . . .
H22A H 0.8120 0.7896 0.9240 0.042 Uiso 1 1 calc R . .
C3 C 0.5241(4) 0.9033(4) 0.6595(3) 0.0318(9) Uani 1 1 d . . .
H3A H 0.6049 0.9694 0.6734 0.038 Uiso 1 1 calc R . .
H3B H 0.5414 0.8402 0.6082 0.038 Uiso 1 1 calc R . .
C31 C 0.3992(4) 0.9692(4) 0.6247(3) 0.0284(9) Uani 1 1 d . . .
C32 C 0.3526(4) 1.0665(4) 0.6814(3) 0.0343(10) Uani 1 1 d . . .
H32A H 0.3978 1.0908 0.7439 0.041 Uiso 1 1 calc R . .
C33 C 0.2404(4) 1.1280(4) 0.6468(3) 0.0408(11) Uani 1 1 d . . .
H33A H 0.2093 1.1942 0.6854 0.049 Uiso 1 1 calc R . .
C34 C 0.1744(5) 1.0915(4) 0.5553(3) 0.0454(12) Uani 1 1 d . . .
H34A H 0.0984 1.1337 0.5313 0.054 Uiso 1 1 calc R . .
C35 C 0.2183(5) 0.9948(4) 0.4992(3) 0.0442(11) Uani 1 1 d . . .
H35A H 0.1721 0.9694 0.4371 0.053 Uiso 1 1 calc R . .
C36 C 0.3298(4) 0.9352(4) 0.5339(3) 0.0382(10) Uani 1 1 d . . .
H36A H 0.3601 0.8691 0.4947 0.046 Uiso 1 1 calc R . .
C1A C 0.1636(7) 0.8283(5) 0.1737(6) 0.115(3) Uani 1 1 d . . .
H1AA H 0.1699 0.9172 0.1630 0.138 Uiso 1 1 calc R . .
C2A C 0.0405(6) 0.7559(5) 0.1577(4) 0.0680(16) Uani 1 1 d . . .
H2AA H -0.0399 0.7936 0.1362 0.082 Uiso 1 1 calc R . .
C3A C 0.0324(6) 0.6255(5) 0.1731(4) 0.0659(15) Uani 1 1 d . . .
H3AA H -0.0533 0.5731 0.1613 0.079 Uiso 1 1 calc R . .
C4A C 0.1493(8) 0.5737(6) 0.2053(4) 0.0745(19) Uani 1 1 d . . .
H4AA H 0.1444 0.4851 0.2170 0.089 Uiso 1 1 calc R . .
C5A C 0.2701(7) 0.6465(7) 0.2206(4) 0.077(2) Uani 1 1 d . . .
H5AA H 0.3506 0.6092 0.2424 0.092 Uiso 1 1 calc R . .
C6A C 0.2790(6) 0.7745(7) 0.2050(6) 0.123(3) Uani 1 1 d . . .
H6AA H 0.3654 0.8259 0.2160 0.147 Uiso 1 1 calc R . .
C1B C 0.0520(4) 0.6278(4) 0.5309(3) 0.0410(11) Uani 1 1 d . . .
H1BA H 0.0875 0.7149 0.5517 0.049 Uiso 1 1 calc R . .
C2B C 0.0316(4) 0.5385(4) 0.5967(3) 0.0434(11) Uani 1 1 d . . .
H2BA H 0.0530 0.5643 0.6626 0.052 Uiso 1 1 calc R . .
C3B C -0.0204(4) 0.4114(4) 0.5648(3) 0.0426(11) Uani 1 1 d . . .
H3BA H -0.0344 0.3505 0.6094 0.051 Uiso 1 1 calc R . .
C1C C 0.6346(5) 0.5478(4) 0.4964(3) 0.0432(12) Uani 1 1 d . . .
H1CA H 0.7271 0.5803 0.4942 0.052 Uiso 1 1 calc R . .
C2C C 0.5292(5) 0.6142(4) 0.4587(3) 0.0446(12) Uani 1 1 d . . .
H2CA H 0.5487 0.6920 0.4304 0.053 Uiso 1 1 calc R . .
C3C C 0.3945(5) 0.5653(4) 0.4631(3) 0.0444(11) Uani 1 1 d . . .
H3CA H 0.3216 0.6104 0.4378 0.053 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
P Cu Cl 132.07(4) . 2_677 ?
P Cu Cl 131.14(4) . . ?
Cl Cu Cl 96.59(4) 2_677 . ?
Cu Cl Cu 83.41(4) 2_677 . ?
C2 P C1 101.95(18) . . ?
C2 P C3 101.53(17) . . ?
C1 P C3 103.36(18) . . ?
C2 P Cu 115.31(13) . . ?
C1 P Cu 112.37(13) . . ?
C3 P Cu 120.06(13) . . ?
C11 C1 P 109.9(3) . . ?
C12 C11 C16 118.6(4) . . ?
C12 C11 C1 120.8(3) . . ?
C16 C11 C1 120.4(4) . . ?
C11 C12 C13 120.2(4) . . ?
C14 C13 C12 119.8(5) . . ?
C15 C14 C13 120.6(5) . . ?
C14 C15 C16 119.8(5) . . ?
C15 C16 C11 121.0(4) . . ?
C21 C2 P 113.9(3) . . ?
C26 C21 C22 118.7(4) . . ?
C26 C21 C2 120.5(4) . . ?
C22 C21 C2 120.8(4) . . ?
C25 C26 C21 120.7(4) . . ?
C26 C25 C24 120.7(4) . . ?
C25 C24 C23 119.0(4) . . ?
C22 C23 C24 120.7(4) . . ?
C23 C22 C21 120.3(4) . . ?
C31 C3 P 114.0(3) . . ?
C36 C31 C32 118.2(4) . . ?
C36 C31 C3 120.2(4) . . ?
C32 C31 C3 121.6(4) . . ?
C33 C32 C31 120.5(4) . . ?
C34 C33 C32 119.5(4) . . ?
C35 C34 C33 120.6(4) . . ?
C36 C35 C34 119.5(4) . . ?
C35 C36 C31 121.8(4) . . ?
C2A C1A C6A 120.4(6) . . ?
C1A C2A C3A 119.4(5) . . ?
C4A C3A C2A 119.3(5) . . ?
C5A C4A C3A 120.5(5) . . ?
C4A C5A C6A 120.6(5) . . ?
C1A C6A C5A 119.8(6) . . ?
C3B C1B C2B 119.7(4) 2_566 . ?
C3B C2B C1B 119.3(4) . . ?
C1B C3B C2B 121.0(4) 2_566 . ?
C3C C1C C2C 120.2(4) 2_666 . ?
C1C C2C C3C 118.9(4) . . ?
C1C C3C C2C 120.9(4) 2_666 . ?
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 P 2.1846(12) . ?
Cu Cl 2.3022(13) 2_677 ?
Cu Cl 2.3049(12) . ?
Cl Cu 2.3022(13) 2_677 ?
P C2 1.843(4) . ?
P C1 1.857(4) . ?
P C3 1.859(4) . ?
C1 C11 1.515(5) . ?
C11 C12 1.384(5) . ?
C11 C16 1.398(5) . ?
C12 C13 1.405(6) . ?
C13 C14 1.380(8) . ?
C14 C15 1.369(7) . ?
C15 C16 1.386(6) . ?
C2 C21 1.514(5) . ?
C21 C26 1.392(5) . ?
C21 C22 1.403(5) . ?
C26 C25 1.387(6) . ?
C25 C24 1.388(6) . ?
C24 C23 1.391(6) . ?
C23 C22 1.389(6) . ?
C3 C31 1.522(5) . ?
C31 C36 1.390(5) . ?
C31 C32 1.400(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.391(6) . ?
C34 C35 1.378(6) . ?
C35 C36 1.378(6) . ?
C1A C2A 1.351(8) . ?
C1A C6A 1.362(8) . ?
C2A C3A 1.391(7) . ?
C3A C4A 1.369(7) . ?
C4A C5A 1.333(8) . ?
C5A C6A 1.368(9) . ?
C1B C3B 1.384(6) 2_566 ?
C1B C2B 1.398(6) . ?
C2B C3B 1.391(6) . ?
C3B C1B 1.384(6) 2_566 ?
C1C C3C 1.378(6) 2_666 ?
C1C C2C 1.386(6) . ?
C2C C3C 1.391(6) . ?
C3C C1C 1.378(6) 2_666 ?
