#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011389.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_7011389
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Boyd, Sue E.'
'Hanna, John V.'
'Hart, Robert D.'
'Healy, Peter C.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Structural and spectroscopic studies on three-coordinate complexes of
 copper(i) halides with tricyclohexylphosphine
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2722
_journal_paper_doi               10.1039/b111121n
_journal_year                    2002
_chemical_formula_sum            'C36 H66 Cu2 I2 P2'
_chemical_formula_weight         941.77
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.31(3)
_cell_angle_beta                 86.07(3)
_cell_angle_gamma                116.94(2)
_cell_formula_units_Z            1
_cell_length_a                   8.802(3)
_cell_length_b                   9.832(4)
_cell_length_c                   12.935(3)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.2
_cell_measurement_theta_min      12.8
_cell_volume                     981.7(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3837
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    2.76
_exptl_absorpt_correction_T_max  .46
_exptl_absorpt_correction_T_min  .39
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XTAl absorb                
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .36
_refine_diff_density_max         .877
_refine_diff_density_min         -1.618
_refine_ls_goodness_of_fit_all   1.554
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .043
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .061
_refine_ls_wR_factor_ref         .057
_reflns_d_resolution_high        .77
_reflns_d_resolution_low         12.693
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                2969
_reflns_number_total             3837
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b111121n.txt
_cod_data_source_block           icupcy
_cod_original_sg_symbol_Hall     -p1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011389
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu .94021(8) .09097(8) .08310(5) .0394(3) Uani ? ? 1.00000 ? ?
I -.21363(6) -.06575(6) -.09104(3) .0687(3) Uani ? ? 1.00000 ? ?
P .84079(16) .21252(15) .20907(10) .0299(5) Uani ? ? 1.00000 ? ?
C11 .9684(6) .2869(6) .3322(4) .032(2) Uani ? ? 1.00000 ? ?
C12 .9847(7) .1568(6) .3737(4) .037(2) Uani ? ? 1.00000 ? ?
C13 1.0958(7) .2196(7) .4722(5) .046(3) Uani ? ? 1.00000 ? ?
C14 1.2698(7) .3475(7) .4551(5) .050(3) Uani ? ? 1.00000 ? ?
C15 1.2567(7) .4758(7) .4128(5) .049(3) Uani ? ? 1.00000 ? ?
C16 1.1464(7) .4144(6) .3141(5) .041(3) Uani ? ? 1.00000 ? ?
C21 .8349(7) .3840(6) .1730(4) .036(2) Uani ? ? 1.00000 ? ?
C22 .7680(9) .4725(7) .2554(5) .056(3) Uani ? ? 1.00000 ? ?
C23 .7839(12) .6192(9) .2184(6) .077(4) Uani ? ? 1.00000 ? ?
C24 .6932(11) .5790(9) .1163(6) .075(4) Uani ? ? 1.00000 ? ?
C25 .7551(9) .4891(8) .0333(5) .060(3) Uani ? ? 1.00000 ? ?
C26 .7440(8) .3452(7) .0686(5) .049(3) Uani ? ? 1.00000 ? ?
C31 .6199(6) .0857(6) .2445(4) .033(2) Uani ? ? 1.00000 ? ?
C32 .5642(7) .1232(6) .3554(4) .037(2) Uani ? ? 1.00000 ? ?
C33 .3790(7) .0147(7) .3723(4) .046(3) Uani ? ? 1.00000 ? ?
C34 .3444(8) -.1524(7) .3473(5) .055(3) Uani ? ? 1.00000 ? ?
C35 .3973(8) -.1909(7) .2371(5) .053(3) Uani ? ? 1.00000 ? ?
C36 .5825(7) -.0845(6) .2183(4) .045(3) Uani ? ? 1.00000 ? ?
H11 .91175 .32909 .38528 .03880 Uiso ? ? 1.00000 ? ?
H12a 1.03749 .11143 .32000 .04780 Uiso ? ? 1.00000 ? ?
H12b .87514 .07950 .38672 .04780 Uiso ? ? 1.00000 ? ?
H13a 1.10679 .13571 .49444 .05780 Uiso ? ? 1.00000 ? ?
H13b 1.03940 .25801 .52714 .05780 Uiso ? ? 1.00000 ? ?
H14a 1.33075 .30614 .40327 .06580 Uiso ? ? 1.00000 ? ?
H14b 1.33683 .38920 .51792 .06580 Uiso ? ? 1.00000 ? ?
H15a 1.36808 .55218 .39864 .06160 Uiso ? ? 1.00000 ? ?
H15b 1.20716 .52376 .46617 .06160 Uiso ? ? 1.00000 ? ?
H16a 1.19915 .37088 .25926 .05250 Uiso ? ? 1.00000 ? ?
H16b 1.13545 .49598 .29054 .05250 Uiso ? ? 1.00000 ? ?
H21 .95343 .45630 .16635 .04320 Uiso ? ? 1.00000 ? ?
H22a .64715 .40676 .26530 .05960 Uiso ? ? 1.00000 ? ?
H22b .82393 .49612 .32136 .05960 Uiso ? ? 1.00000 ? ?
H23a .74633 .67708 .27185 .07470 Uiso ? ? 1.00000 ? ?
H23b .90642 .68504 .20964 .07470 Uiso ? ? 1.00000 ? ?
H24a .57233 .51486 .12690 .07950 Uiso ? ? 1.00000 ? ?
H24b .70320 .66943 .09330 .07950 Uiso ? ? 1.00000 ? ?
H25a .69267 .46115 -.03095 .07150 Uiso ? ? 1.00000 ? ?
H25b .87322 .55389 .02000 .07150 Uiso ? ? 1.00000 ? ?
H26a .62408 .27476 .07607 .05770 Uiso ? ? 1.00000 ? ?
H26b .78858 .29159 .01576 .05770 Uiso ? ? 1.00000 ? ?
H31 .54784 .10539 .20195 .04250 Uiso ? ? 1.00000 ? ?
H32a .63400 .11450 .40404 .04420 Uiso ? ? 1.00000 ? ?
H32b .58020 .22868 .36770 .04420 Uiso ? ? 1.00000 ? ?
H33a .34791 .03895 .44288 .05850 Uiso ? ? 1.00000 ? ?
H33b .30776 .03004 .32624 .05750 Uiso ? ? 1.00000 ? ?
H34a .41325 -.16897 .39581 .06920 Uiso ? ? 1.00000 ? ?
H34b .22900 -.21943 .35812 .06920 Uiso ? ? 1.00000 ? ?
H35a .37739 -.29702 .22386 .06250 Uiso ? ? 1.00000 ? ?
H35b .32565 -.18008 .18981 .06250 Uiso ? ? 1.00000 ? ?
H36a .65441 -.10140 .26269 .05200 Uiso ? ? 1.00000 ? ?
H36b .61136 -.10778 .14707 .05200 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 36 .002 .002 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
I ? 0 2 -.726 1.812 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 2 .263 1.266 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 2 .09 .095 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 66 0 0 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P Cu I . . '1 655' 125.43(5) ?
P Cu I . . '2 655' 126.23(5) ?
P Cu Cu . . '2 755' 176.59(4) ?
I Cu I '1 655' . '2 655' 108.20(4) ?
I Cu Cu '1 655' . '2 755' 53.74(3) ?
I Cu Cu '2 655' . '2 755' 54.46(3) ?
Cu I Cu '1 455' . '2 655' 71.80(3) ?
Cu P C11 . . . 113.7(2) ?
Cu P C21 . . . 113.39(18) ?
Cu P C31 . . . 112.00(18) ?
C11 P C21 . . . 104.7(2) ?
C11 P C31 . . . 106.4(2) ?
C21 P C31 . . . 105.9(3) ?
P C11 C12 . . . 111.3(3) ?
P C11 C16 . . . 110.1(4) ?
P C11 H11 . . . 109.0 ?
C12 C11 C16 . . . 109.7(5) ?
C12 C11 H11 . . . 107.4 ?
C16 C11 H11 . . . 109.3 ?
C11 C12 C13 . . . 111.1(4) ?
C11 C12 H12a . . . 107.9 ?
C11 C12 H12b . . . 109.7 ?
C13 C12 H12a . . . 108.6 ?
C13 C12 H12b . . . 110.8 ?
H12a C12 H12b . . . 108.6 ?
C12 C13 C14 . . . 112.1(5) ?
C12 C13 H13a . . . 108.9 ?
C12 C13 H13b . . . 108.6 ?
C14 C13 H13a . . . 110.2 ?
C14 C13 H13b . . . 109.5 ?
H13a C13 H13b . . . 107.4 ?
C13 C14 C15 . . . 111.5(6) ?
C13 C14 H14a . . . 109.4 ?
C13 C14 H14b . . . 111.6 ?
C15 C14 H14a . . . 107.3 ?
C15 C14 H14b . . . 109.6 ?
H14a C14 H14b . . . 107.2 ?
C14 C15 C16 . . . 111.7(5) ?
C14 C15 H15a . . . 109.9 ?
C14 C15 H15b . . . 107.8 ?
C16 C15 H15a . . . 109.9 ?
C16 C15 H15b . . . 109.2 ?
H15a C15 H15b . . . 108.2 ?
C11 C16 C15 . . . 111.7(5) ?
C11 C16 H16a . . . 107.9 ?
C11 C16 H16b . . . 109.2 ?
C15 C16 H16a . . . 109.4 ?
C15 C16 H16b . . . 110.5 ?
H16a C16 H16b . . . 108.1 ?
P C21 C22 . . . 116.2(4) ?
P C21 C26 . . . 111.7(4) ?
P C21 H21 . . . 104.7 ?
C22 C21 C26 . . . 110.6(6) ?
C22 C21 H21 . . . 103.9 ?
C26 C21 H21 . . . 109.0 ?
C21 C22 C23 . . . 110.6(5) ?
C21 C22 H22a . . . 108.4 ?
C21 C22 H22b . . . 110.9 ?
C23 C22 H22a . . . 107.7 ?
C23 C22 H22b . . . 112.0 ?
H22a C22 H22b . . . 107.1 ?
C22 C23 C24 . . . 110.9(6) ?
C22 C23 H23a . . . 110.3 ?
C22 C23 H23b . . . 106.9 ?
C24 C23 H23a . . . 112.9 ?
C24 C23 H23b . . . 109.4 ?
H23a C23 H23b . . . 106.2 ?
C23 C24 C25 . . . 112.0(9) ?
C23 C24 H24a . . . 108.0 ?
C23 C24 H24b . . . 110.9 ?
C25 C24 H24a . . . 108.2 ?
C25 C24 H24b . . . 110.4 ?
H24a C24 H24b . . . 107.2 ?
C24 C25 C26 . . . 111.6(6) ?
C24 C25 H25a . . . 110.8 ?
C24 C25 H25b . . . 108.5 ?
C26 C25 H25a . . . 110.2 ?
C26 C25 H25b . . . 107.8 ?
H25a C25 H25b . . . 107.8 ?
C21 C26 C25 . . . 111.8(5) ?
C21 C26 H26a . . . 108.8 ?
C21 C26 H26b . . . 110.7 ?
C25 C26 H26a . . . 108.3 ?
C25 C26 H26b . . . 110.4 ?
H26a C26 H26b . . . 106.6 ?
P C31 C32 . . . 117.1(3) ?
P C31 C36 . . . 110.9(4) ?
P C31 H31 . . . 105.1 ?
C32 C31 C36 . . . 110.8(4) ?
C32 C31 H31 . . . 102.3 ?
C36 C31 H31 . . . 110.0 ?
C31 C32 C33 . . . 111.5(4) ?
C31 C32 H32a . . . 108.9 ?
C31 C32 H32b . . . 109.1 ?
C33 C32 H32a . . . 109.4 ?
C33 C32 H32b . . . 109.7 ?
H32a C32 H32b . . . 108.2 ?
C32 C33 C34 . . . 111.9(6) ?
C32 C33 H33a . . . 109.9 ?
C32 C33 H33b . . . 108.9 ?
C34 C33 H33a . . . 110.5 ?
C34 C33 H33b . . . 108.0 ?
H33a C33 H33b . . . 107.5 ?
C33 C34 C35 . . . 111.0(5) ?
C33 C34 H34a . . . 108.0 ?
C33 C34 H34b . . . 111.6 ?
C35 C34 H34a . . . 107.7 ?
C35 C34 H34b . . . 111.1 ?
H34a C34 H34b . . . 107.2 ?
C34 C35 C36 . . . 111.9(4) ?
C34 C35 H35a . . . 109.4 ?
C34 C35 H35b . . . 107.5 ?
C36 C35 H35a . . . 110.5 ?
C36 C35 H35b . . . 109.5 ?
H35a C35 H35b . . . 107.8 ?
C31 C36 C35 . . . 111.6(6) ?
C31 C36 H36a . . . 108.3 ?
C31 C36 H36b . . . 109.8 ?
C35 C36 H36a . . . 109.1 ?
C35 C36 H36b . . . 110.3 ?
H36a C36 H36b . . . 107.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu P . . 2.2145(17) ?
Cu I . '1 655' 2.5626(9) ?
Cu I . '2 655' 2.5392(13) ?
Cu Cu . '2 755' 2.9914(12) ?
P C11 . . 1.849(5) ?
P C21 . . 1.852(7) ?
P C31 . . 1.852(5) ?
C11 C12 . . 1.539(9) ?
C11 C16 . . 1.535(6) ?
C11 H11 . . .964 ?
C12 C13 . . 1.517(8) ?
C12 H12a . . .964 ?
C12 H12b . . .946 ?
C13 C14 . . 1.512(7) ?
C13 H13a . . .966 ?
C13 H13b . . .959 ?
C14 C15 . . 1.513(11) ?
C14 H14a . . .976 ?
C14 H14b . . .951 ?
C15 C16 . . 1.517(8) ?
C15 H15a . . .957 ?
C15 H15b . . .958 ?
C16 H16a . . .964 ?
C16 H16b . . .953 ?
C21 C22 . . 1.512(9) ?
C21 C26 . . 1.515(8) ?
C21 H21 . . .969 ?
C22 C23 . . 1.543(12) ?
C22 H22a . . .976 ?
C22 H22b . . .952 ?
C23 C24 . . 1.487(12) ?
C23 H23a . . .954 ?
C23 H23b . . .986 ?
C24 C25 . . 1.499(12) ?
C24 H24a . . .975 ?
C24 H24b . . .952 ?
C25 C26 . . 1.523(12) ?
C25 H25a . . .955 ?
C25 H25b . . .965 ?
C26 H26a . . .975 ?
C26 H26b . . .960 ?
C31 C32 . . 1.521(7) ?
C31 C36 . . 1.529(8) ?
C31 H31 . . .969 ?
C32 C33 . . 1.517(7) ?
C32 H32a . . .949 ?
C32 H32b . . .966 ?
C33 C34 . . 1.506(10) ?
C33 H33a . . .955 ?
C33 H33b . . .969 ?
C34 C35 . . 1.507(9) ?
C34 H34a . . .983 ?
C34 H34b . . .945 ?
C35 C36 . . 1.517(8) ?
C35 H35a . . .960 ?
C35 H35b . . .959 ?
C36 H36a . . .968 ?
C36 H36b . . .954 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
