#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:59:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179434 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/31/4333162.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4333162
loop_
_publ_author_name
'Medina, Iliana'
'Jacobsen, Heiko'
'Mague, Joel T.'
'Fink, Mark J.'
_publ_section_title
;
 Dicoordinate Copper(I) Silanechalcogenolates
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8844
_journal_page_last               8846
_journal_paper_doi               10.1021/ic061579q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C30 H42 Cu O P Si'
_chemical_formula_weight         541.24
_chemical_name_systematic
; 
 Triphenylsiloxy(tri-tert-butylphosphine)copper(I) 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.6122(8)
_cell_length_b                   11.6122(8)
_cell_length_c                   13.181(1)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.55
_cell_volume                     1539.25(19)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12558
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0760
_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)+(0.1179P)²+2.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                1890
_reflns_number_total             2113
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic061579qsup1.cif
_cod_data_source_block           mjf266
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1539.3(2)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4333162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.3333 0.6667 0.53672(5) 0.0302(3) Uani 1 3 d S A .
Si Si 0.3333 0.6667 0.79060(11) 0.0280(4) Uani 1 3 d S . .
P P 0.3333 0.6667 0.37364(12) 0.0359(5) Uani 1 3 d SD . .
O O 0.3333 0.6667 0.6709(3) 0.0563(16) Uani 1 3 d S . .
C1 C 0.2859(4) 0.4965(4) 0.8394(3) 0.0314(8) Uani 1 1 d . . .
C2 C 0.3344(4) 0.4724(4) 0.9289(3) 0.0365(9) Uani 1 1 d . A .
H2 H 0.3925 0.5454 0.9705 0.044 Uiso 1 1 calc R . .
C3 C 0.2996(4) 0.3437(5) 0.9590(4) 0.0466(11) Uani 1 1 d . . .
H3 H 0.3345 0.3297 1.0200 0.056 Uiso 1 1 calc R A .
C4 C 0.2148(5) 0.2374(5) 0.8997(5) 0.0540(12) Uani 1 1 d . A .
H4 H 0.1921 0.1498 0.9190 0.065 Uiso 1 1 calc R . .
C5 C 0.1632(6) 0.2577(5) 0.8136(5) 0.0607(14) Uani 1 1 d . . .
H5 H 0.1019 0.1838 0.7741 0.073 Uiso 1 1 calc R A .
C6 C 0.1992(4) 0.3850(4) 0.7831(4) 0.0461(11) Uani 1 1 d . A .
H6 H 0.1638 0.3969 0.7216 0.055 Uiso 1 1 calc R . .
C7 C 0.4299(17) 0.8463(15) 0.3318(15) 0.055(2) Uani 0.309(8) 1 d PD A 1
C8 C 0.345(2) 0.909(2) 0.3474(19) 0.078(3) Uani 0.309(8) 1 d PD A 1
H8A H 0.3174 0.9003 0.4187 0.117 Uiso 0.309(8) 1 calc PR A 1
H8B H 0.2653 0.8644 0.3043 0.117 Uiso 0.309(8) 1 calc PR A 1
H8C H 0.3954 1.0036 0.3293 0.117 Uiso 0.309(8) 1 calc PR A 1
C9 C 0.475(6) 0.872(5) 0.221(2) 0.106(6) Uani 0.309(8) 1 d PD A 1
H9A H 0.3970 0.8259 0.1766 0.160 Uiso 0.309(8) 1 calc PR A 1
H9B H 0.5356 0.8377 0.2082 0.160 Uiso 0.309(8) 1 calc PR A 1
H9C H 0.5205 0.9673 0.2073 0.160 Uiso 0.309(8) 1 calc PR A 1
C10 C 0.5539(18) 0.922(2) 0.3969(17) 0.071(2) Uani 0.309(8) 1 d PD A 1
H10A H 0.5290 0.9074 0.4688 0.107 Uiso 0.309(8) 1 calc PR A 1
H10B H 0.5967 1.0170 0.3815 0.107 Uiso 0.309(8) 1 calc PR A 1
H10C H 0.6157 0.8897 0.3824 0.107 Uiso 0.309(8) 1 calc PR A 1
C7A C 0.4738(8) 0.8320(7) 0.3261(6) 0.055(2) Uani 0.691(8) 1 d PD A 2
C8A C 0.4376(11) 0.9393(8) 0.3457(8) 0.078(3) Uani 0.691(8) 1 d PD A 2
H8D H 0.4136 0.9372 0.4173 0.117 Uiso 0.691(8) 1 calc PR A 2
H8E H 0.3619 0.9231 0.3029 0.117 Uiso 0.691(8) 1 calc PR A 2
H8F H 0.5138 1.0266 0.3296 0.117 Uiso 0.691(8) 1 calc PR A 2
C9A C 0.506(3) 0.836(2) 0.2123(10) 0.106(6) Uani 0.691(8) 1 d PD A 2
H9D H 0.5315 0.7684 0.1978 0.160 Uiso 0.691(8) 1 calc PR A 2
H9E H 0.5805 0.9239 0.1947 0.160 Uiso 0.691(8) 1 calc PR A 2
H9F H 0.4282 0.8173 0.1719 0.160 Uiso 0.691(8) 1 calc PR A 2
C10A C 0.5971(8) 0.8711(9) 0.3908(8) 0.071(2) Uani 0.691(8) 1 d PD A 2
H10D H 0.5743 0.8677 0.4627 0.107 Uiso 0.691(8) 1 calc PR A 2
H10E H 0.6665 0.9616 0.3732 0.107 Uiso 0.691(8) 1 calc PR A 2
H10F H 0.6297 0.8092 0.3779 0.107 Uiso 0.691(8) 1 calc PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O Cu P 180.000(1) . .
O Si C1 110.00(12) . 3_565
O Si C1 110.00(12) . .
C1 Si C1 108.94(12) 3_565 .
O Si C1 110.00(12) . 2_665
C1 Si C1 108.94(12) 3_565 2_665
C1 Si C1 108.94(12) . 2_665
C7 P C7 111.9(6) 2_665 .
C7 P C7 111.9(6) 2_665 3_565
C7 P C7 111.9(6) . 3_565
C7 P C7A 18.7(5) 2_665 2_665
C7 P C7A 93.9(5) . 2_665
C7 P C7A 126.2(5) 3_565 2_665
C7 P C7A 126.2(5) 2_665 .
C7 P C7A 18.7(5) . .
C7 P C7A 93.9(5) 3_565 .
C7A P C7A 109.7(3) 2_665 .
C7 P C7A 93.9(5) 2_665 3_565
C7 P C7A 126.2(5) . 3_565
C7 P C7A 18.7(5) 3_565 3_565
C7A P C7A 109.7(3) 2_665 3_565
C7A P C7A 109.7(3) . 3_565
C7 P Cu 106.9(6) 2_665 .
C7 P Cu 106.9(6) . .
C7 P Cu 106.9(6) 3_565 .
C7A P Cu 109.3(3) 2_665 .
C7A P Cu 109.3(3) . .
C7A P Cu 109.3(3) 3_565 .
Si O Cu 180.000(1) . .
C6 C1 C2 116.2(4) . .
C6 C1 Si 119.4(3) . .
C2 C1 Si 124.4(3) . .
C1 C2 C3 121.6(4) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C4 C3 C2 119.6(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.4(5) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 122.1(4) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
C8 C7 C10 107.8(17) . .
C8 C7 C9 106(2) . .
C10 C7 C9 107(3) . .
C8 C7 P 108.9(11) . .
C10 C7 P 109.8(12) . .
C9 C7 P 117(2) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8A C7A C10A 105.3(7) . .
C8A C7A C9A 107.9(8) . .
C10A C7A C9A 110.7(11) . .
C8A C7A P 108.8(5) . .
C10A C7A P 108.7(5) . .
C9A C7A P 115.1(10) . .
C7A C8A H8D 109.5 . .
C7A C8A H8E 109.5 . .
H8D C8A H8E 109.5 . .
C7A C8A H8F 109.5 . .
H8D C8A H8F 109.5 . .
H8E C8A H8F 109.5 . .
C7A C9A H9D 109.5 . .
C7A C9A H9E 109.5 . .
H9D C9A H9E 109.5 . .
C7A C9A H9F 109.5 . .
H9D C9A H9F 109.5 . .
H9E C9A H9F 109.5 . .
C7A C10A H10D 109.5 . .
C7A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C7A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O 1.769(5) .
Cu P 2.1496(17) .
Si O 1.577(5) .
Si C1 1.880(4) 3_565
Si C1 1.880(4) .
Si C1 1.880(4) 2_665
P C7 1.890(14) 2_665
P C7 1.890(14) .
P C7 1.890(14) 3_565
P C7A 1.899(7) 2_665
P C7A 1.899(7) .
P C7A 1.899(7) 3_565
C1 C6 1.392(6) .
C1 C2 1.395(5) .
C2 C3 1.397(6) .
C2 H2 0.9500 .
C3 C4 1.374(7) .
C3 H3 0.9500 .
C4 C5 1.358(8) .
C4 H4 0.9500 .
C5 C6 1.379(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.510(15) .
C7 C10 1.522(15) .
C7 C9 1.529(14) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C7A C8A 1.523(10) .
C7A C10A 1.527(10) .
C7A C9A 1.543(9) .
C8A H8D 0.9800 .
C8A H8E 0.9800 .
C8A H8F 0.9800 .
C9A H9D 0.9800 .
C9A H9E 0.9800 .
C9A H9F 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
