#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:11:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178639 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/50/4075098.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_4075098
loop_
_publ_author_name
'Díez-González, Silvia'
'Scott, Natalie M.'
'Nolan, Steven P.'
_publ_section_title
;
 Cationic Copper(I) Complexes as Efficient Precatalysts for the
 Hydrosilylation of Carbonyl Compounds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2355
_journal_paper_doi               10.1021/om0600487
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C54 H72 Cu F6 N4 P'
_chemical_formula_weight         985.67
_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                 99.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5899(8)
_cell_length_b                   17.7225(8)
_cell_length_c                   16.8460(8)
_cell_measurement_reflns_used    24229
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.847
_cell_measurement_theta_min      2.156
_cell_volume                     5186.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15150
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.896698
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2412
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.377
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+15.8156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                2313
_reflns_number_total             2412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0600487si20060117_125334.cif
_cod_data_source_block           nol256m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075098
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
Cu1 Cu 0.0000 0.24464(4) 0.2500 0.0171(4) Uani 1 2 d SU
P1 P 0.0000 0.25132(11) -0.2500 0.0414(7) Uani 1 2 d SU
F1 F 0.0485(4) 0.3124(3) -0.2862(5) 0.142(2) Uani 1 1 d U
N1 N -0.0043(2) 0.3011(2) 0.0831(2) 0.0188(10) Uani 1 1 d U
C1 C 0.0110(3) 0.2437(2) 0.1374(3) 0.0187(12) Uani 1 1 d U
F2 F 0.0500(5) 0.1956(4) -0.2878(6) 0.181(3) Uani 1 1 d U
N2 N 0.0289(2) 0.1850(2) 0.0916(2) 0.0195(10) Uani 1 1 d U
C2 C 0.0032(3) 0.2781(3) 0.0064(3) 0.0248(13) Uani 1 1 d U
H2 H -0.0049 0.3083 -0.0408 0.030 Uiso 1 1 calc R
F3 F 0.0575(4) 0.2557(6) -0.1743(4) 0.205(4) Uani 1 1 d U
C3 C 0.0240(3) 0.2055(3) 0.0110(3) 0.0255(13) Uani 1 1 d U
H3 H 0.0336 0.1741 -0.0320 0.031 Uiso 1 1 calc R
C4 C -0.0245(3) 0.3779(3) 0.1003(3) 0.0201(11) Uani 1 1 d U
C5 C 0.0348(3) 0.4274(3) 0.1333(3) 0.0260(12) Uani 1 1 d U
C6 C 0.0136(3) 0.5020(3) 0.1440(3) 0.0316(14) Uani 1 1 d U
H6 H 0.0514 0.5371 0.1674 0.038 Uiso 1 1 calc R
C7 C -0.0610(3) 0.5258(3) 0.1215(3) 0.0365(14) Uani 1 1 d U
H7 H -0.0740 0.5770 0.1289 0.044 Uiso 1 1 calc R
C8 C -0.1171(3) 0.4758(3) 0.0882(3) 0.0348(14) Uani 1 1 d U
H8 H -0.1683 0.4934 0.0724 0.042 Uiso 1 1 calc R
C9 C -0.1005(3) 0.4003(3) 0.0772(3) 0.0276(12) Uani 1 1 d U
C10 C -0.1630(3) 0.3469(3) 0.0391(3) 0.0388(14) Uani 1 1 d U
H10 H -0.1420 0.2944 0.0460 0.047 Uiso 1 1 calc R
C11 C -0.1832(4) 0.3623(4) -0.0525(4) 0.0594(18) Uani 1 1 d U
H11A H -0.2253 0.3290 -0.0758 0.089 Uiso 1 1 calc R
H11B H -0.1379 0.3527 -0.0782 0.089 Uiso 1 1 calc R
H11C H -0.1992 0.4150 -0.0612 0.089 Uiso 1 1 calc R
C12 C -0.2344(4) 0.3500(4) 0.0780(5) 0.0600(19) Uani 1 1 d U
H12A H -0.2216 0.3357 0.1347 0.090 Uiso 1 1 calc R
H12B H -0.2729 0.3149 0.0505 0.090 Uiso 1 1 calc R
H12C H -0.2553 0.4013 0.0740 0.090 Uiso 1 1 calc R
C13 C 0.1178(3) 0.4001(3) 0.1552(3) 0.0360(14) Uani 1 1 d U
H13 H 0.1157 0.3496 0.1812 0.043 Uiso 1 1 calc R
C14 C 0.1574(4) 0.3891(4) 0.0827(4) 0.0543(17) Uani 1 1 d U
H14A H 0.1280 0.3532 0.0458 0.081 Uiso 1 1 calc R
H14B H 0.2094 0.3695 0.1001 0.081 Uiso 1 1 calc R
H14C H 0.1604 0.4376 0.0554 0.081 Uiso 1 1 calc R
C15 C 0.1674(4) 0.4504(4) 0.2152(4) 0.0609(19) Uani 1 1 d U
H15A H 0.2176 0.4264 0.2317 0.091 Uiso 1 1 calc R
H15B H 0.1421 0.4580 0.2624 0.091 Uiso 1 1 calc R
H15C H 0.1747 0.4993 0.1902 0.091 Uiso 1 1 calc R
C16 C 0.0604(3) 0.1130(3) 0.1196(3) 0.0205(11) Uani 1 1 d U
C17 C 0.1407(3) 0.1079(3) 0.1411(3) 0.0240(12) Uani 1 1 d U
C18 C 0.1704(3) 0.0368(3) 0.1622(3) 0.0309(13) Uani 1 1 d U
H18 H 0.2245 0.0309 0.1768 0.037 Uiso 1 1 calc R
C19 C 0.1235(3) -0.0255(3) 0.1627(3) 0.0345(13) Uani 1 1 d U
H19 H 0.1455 -0.0734 0.1777 0.041 Uiso 1 1 calc R
C20 C 0.0444(3) -0.0186(3) 0.1414(3) 0.0303(13) Uani 1 1 d U
H20 H 0.0125 -0.0617 0.1430 0.036 Uiso 1 1 calc R
C21 C 0.0111(3) 0.0506(3) 0.1179(3) 0.0222(11) Uani 1 1 d U
C22 C -0.0756(3) 0.0586(3) 0.0919(3) 0.0252(12) Uani 1 1 d U
H22 H -0.0844 0.0956 0.0466 0.030 Uiso 1 1 calc R
C23 C -0.1124(3) 0.0905(3) 0.1609(3) 0.0399(15) Uani 1 1 d U
H23A H -0.0993 0.0584 0.2084 0.060 Uiso 1 1 calc R
H23B H -0.1685 0.0920 0.1452 0.060 Uiso 1 1 calc R
H23C H -0.0931 0.1417 0.1735 0.060 Uiso 1 1 calc R
C24 C -0.1155(3) -0.0150(3) 0.0627(4) 0.0375(15) Uani 1 1 d U
H24A H -0.0895 -0.0372 0.0209 0.056 Uiso 1 1 calc R
H24B H -0.1694 -0.0049 0.0407 0.056 Uiso 1 1 calc R
H24C H -0.1130 -0.0503 0.1079 0.056 Uiso 1 1 calc R
C25 C 0.1937(3) 0.1753(3) 0.1397(3) 0.0295(13) Uani 1 1 d U
H25 H 0.1604 0.2199 0.1222 0.035 Uiso 1 1 calc R
C26 C 0.2475(4) 0.1651(4) 0.0786(4) 0.0578(19) Uani 1 1 d U
H26A H 0.2768 0.2117 0.0749 0.087 Uiso 1 1 calc R
H26B H 0.2174 0.1535 0.0260 0.087 Uiso 1 1 calc R
H26C H 0.2831 0.1235 0.0954 0.087 Uiso 1 1 calc R
C27 C 0.2378(4) 0.1936(5) 0.2222(4) 0.075(2) Uani 1 1 d U
H27A H 0.2015 0.2052 0.2589 0.112 Uiso 1 1 calc R
H27B H 0.2712 0.2372 0.2183 0.112 Uiso 1 1 calc R
H27C H 0.2693 0.1500 0.2426 0.112 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
C1 Cu1 C1 179.1(3) 2 .
F3 P1 F3 174.1(8) . 2_554
F3 P1 F2 91.9(5) . 2_554
F3 P1 F2 91.9(5) 2_554 2_554
F3 P1 F2 91.9(5) . .
F3 P1 F2 91.9(5) 2_554 .
F2 P1 F2 99.4(6) 2_554 .
F3 P1 F1 88.3(4) . 2_554
F3 P1 F1 87.7(5) 2_554 2_554
F2 P1 F1 84.2(4) 2_554 2_554
F2 P1 F1 176.3(4) . 2_554
F3 P1 F1 87.7(5) . .
F3 P1 F1 88.3(4) 2_554 .
F2 P1 F1 176.3(4) 2_554 .
F2 P1 F1 84.2(4) . .
F1 P1 F1 92.1(5) 2_554 .
C1 N1 C2 111.7(4) . .
C1 N1 C4 126.5(4) . .
C2 N1 C4 121.8(4) . .
N2 C1 N1 103.2(4) . .
N2 C1 Cu1 129.0(3) . .
N1 C1 Cu1 127.6(3) . .
C1 N2 C3 111.6(4) . .
C1 N2 C16 127.1(4) . .
C3 N2 C16 120.7(4) . .
C3 C2 N1 107.2(4) . .
C2 C3 N2 106.4(4) . .
C9 C4 C5 123.5(4) . .
C9 C4 N1 118.0(4) . .
C5 C4 N1 118.3(4) . .
C6 C5 C4 116.4(5) . .
C6 C5 C13 122.3(5) . .
C4 C5 C13 121.3(4) . .
C7 C6 C5 121.2(5) . .
C6 C7 C8 120.5(5) . .
C7 C8 C9 121.4(5) . .
C4 C9 C8 116.9(5) . .
C4 C9 C10 122.8(4) . .
C8 C9 C10 120.4(5) . .
C12 C10 C9 113.1(5) . .
C12 C10 C11 110.4(5) . .
C9 C10 C11 110.4(5) . .
C14 C13 C15 108.9(5) . .
C14 C13 C5 113.0(5) . .
C15 C13 C5 113.8(5) . .
C21 C16 C17 123.3(4) . .
C21 C16 N2 119.1(4) . .
C17 C16 N2 117.4(4) . .
C18 C17 C16 116.5(5) . .
C18 C17 C25 120.8(4) . .
C16 C17 C25 122.7(4) . .
C19 C18 C17 121.8(5) . .
C18 C19 C20 120.3(5) . .
C19 C20 C21 120.9(5) . .
C20 C21 C16 117.2(5) . .
C20 C21 C22 121.5(4) . .
C16 C21 C22 121.3(4) . .
C21 C22 C23 109.9(4) . .
C21 C22 C24 113.6(4) . .
C23 C22 C24 109.5(4) . .
C26 C25 C27 111.3(5) . .
C26 C25 C17 111.5(4) . .
C27 C25 C17 112.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C1 1.936(5) 2
Cu1 C1 1.937(5) .
P1 F3 1.500(6) .
P1 F3 1.500(6) 2_554
P1 F2 1.527(6) 2_554
P1 F2 1.527(6) .
P1 F1 1.560(5) 2_554
P1 F1 1.560(5) .
N1 C1 1.366(6) .
N1 C2 1.380(6) .
N1 C4 1.447(6) .
C1 N2 1.362(6) .
N2 C3 1.395(6) .
N2 C16 1.442(6) .
C2 C3 1.336(8) .
C4 C9 1.390(7) .
C4 C5 1.409(7) .
C5 C6 1.394(7) .
C5 C13 1.526(8) .
C6 C7 1.373(8) .
C7 C8 1.378(8) .
C8 C9 1.388(7) .
C9 C10 1.515(8) .
C10 C12 1.506(8) .
C10 C11 1.553(8) .
C13 C14 1.511(8) .
C13 C15 1.516(8) .
C16 C21 1.403(7) .
C16 C17 1.405(7) .
C17 C18 1.389(7) .
C17 C25 1.517(7) .
C18 C19 1.379(8) .
C19 C20 1.388(8) .
C20 C21 1.389(7) .
C21 C22 1.525(7) .
C22 C23 1.525(7) .
C22 C24 1.526(7) .
C25 C26 1.515(8) .
C25 C27 1.516(8) .
