#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011392.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_7011392
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 Br Cu P2'
_chemical_formula_weight         704.32
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 96.62(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.034(7)
_cell_length_b                   9.104(11)
_cell_length_c                   22.281(9)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      14.8
_cell_volume                     3634(5)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_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     .71069
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2705
_diffrn_reflns_reduction_process 'equatorial monochr Lp'
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.811
_exptl_absorpt_correction_T_max  .84
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XTAL absorb               
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .09
_refine_diff_density_max         .999
_refine_diff_density_min         -.981
_refine_ls_goodness_of_fit_all   1.625
_refine_ls_goodness_of_fit_ref   1.831
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     183
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .08
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .038
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .077
_refine_ls_wR_factor_ref         .07
_reflns_d_resolution_high        .91
_reflns_d_resolution_low         11.066
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                1706
_reflns_number_total             2517
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b111121n.txt
_cod_data_source_block           acubrpcy2
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_original_formula_sum        'C36 H66 Br1 Cu1 P2'
_cod_database_code               7011392
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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 .00000 .18778(13) .25000 .0378(8) Uani ? ? 1.00000 ? ?
Br .00000 -.07500(13) .25000 .0740(9) Uani ? ? 1.00000 ? ?
P .05982(10) .2815(2) .33611(9) .0375(11) Uani ? ? 1.00000 ? ?
C11 .0057(4) .4101(7) .3785(3) .038(4) Uani ? ? 1.00000 ? ?
C12 -.0131(4) .5533(9) .3442(4) .055(5) Uani ? ? 1.00000 ? ?
C13 -.0567(5) .6563(9) .3816(4) .063(6) Uani ? ? 1.00000 ? ?
C14 -.1274(5) .5845(10) .3971(4) .067(6) Uani ? ? 1.00000 ? ?
C15 -.1110(5) .4387(10) .4294(4) .065(6) Uani ? ? 1.00000 ? ?
C16 -.0663(4) .3400(9) .3938(4) .059(5) Uani ? ? 1.00000 ? ?
C21 .0866(4) .1350(8) .3921(3) .044(4) Uani ? ? 1.00000 ? ?
C22 .1046(5) .1719(10) .4579(4) .063(5) Uani ? ? 1.00000 ? ?
C23 .1144(6) .0367(11) .4975(4) .077(6) Uani ? ? 1.00000 ? ?
C24 .1713(5) -.0664(10) .4781(4) .074(6) Uani ? ? 1.00000 ? ?
C25 .1548(5) -.1043(10) .4121(5) .074(6) Uani ? ? 1.00000 ? ?
C26 .1455(4) .0328(9) .3727(4) .056(5) Uani ? ? 1.00000 ? ?
C31 .1428(4) .3913(8) .3222(3) .039(4) Uani ? ? 1.00000 ? ?
C32 .1915(5) .3123(9) .2808(4) .060(5) Uani ? ? 1.00000 ? ?
C33 .2525(5) .4110(10) .2625(4) .068(6) Uani ? ? 1.00000 ? ?
C34 .2996(5) .4742(10) .3165(4) .064(6) Uani ? ? 1.00000 ? ?
C35 .2517(5) .5555(9) .3560(4) .062(5) Uani ? ? 1.00000 ? ?
C36 .1909(4) .4559(9) .3764(4) .053(5) Uani ? ? 1.00000 ? ?
H11 .03696 .43793 .41632 .05460 Uiso ? ? 1.00000 ? ?
H12a .03255 .59962 .33386 .08110 Uiso ? ? 1.00000 ? ?
H12b -.04244 .53025 .30662 .08110 Uiso ? ? 1.00000 ? ?
H13a -.02538 .68419 .41818 .09100 Uiso ? ? 1.00000 ? ?
H13b -.06735 .74885 .35939 .09100 Uiso ? ? 1.00000 ? ?
H14a -.15517 .64891 .42027 .09960 Uiso ? ? 1.00000 ? ?
H14b -.15982 .56443 .35949 .09960 Uiso ? ? 1.00000 ? ?
H15a -.08204 .45948 .46859 .09740 Uiso ? ? 1.00000 ? ?
H15b -.15618 .39202 .43854 .09740 Uiso ? ? 1.00000 ? ?
H16a -.05485 .24780 .41581 .08710 Uiso ? ? 1.00000 ? ?
H16b -.09612 .31261 .35677 .08710 Uiso ? ? 1.00000 ? ?
H21 .03814 .08474 .39297 .05050 Uiso ? ? 1.00000 ? ?
H22a .14934 .22739 .46444 .09280 Uiso ? ? 1.00000 ? ?
H22b .06458 .23222 .47067 .09280 Uiso ? ? 1.00000 ? ?
H23a .12614 .06475 .53912 .11400 Uiso ? ? 1.00000 ? ?
H23b .06535 -.01327 .49547 .11400 Uiso ? ? 1.00000 ? ?
H24a .21903 -.02187 .48446 .10900 Uiso ? ? 1.00000 ? ?
H24b .17251 -.15586 .50135 .10900 Uiso ? ? 1.00000 ? ?
H25a .19336 -.16528 .40015 .10900 Uiso ? ? 1.00000 ? ?
H25b .10864 -.15966 .40649 .10900 Uiso ? ? 1.00000 ? ?
H26a .19250 .08226 .37323 .08160 Uiso ? ? 1.00000 ? ?
H26b .13114 .00363 .33033 .08160 Uiso ? ? 1.00000 ? ?
H31 .12084 .48079 .30169 .08500 Uiso ? ? 1.00000 ? ?
H32a .21406 .22869 .30169 .09000 Uiso ? ? 1.00000 ? ?
H32b .16111 .27624 .24520 .09000 Uiso ? ? 1.00000 ? ?
H33a .28227 .35535 .23701 .10050 Uiso ? ? 1.00000 ? ?
H33b .22906 .48899 .23802 .10050 Uiso ? ? 1.00000 ? ?
H34a .32486 .39350 .33965 .09580 Uiso ? ? 1.00000 ? ?
H34b .33788 .53562 .30391 .09580 Uiso ? ? 1.00000 ? ?
H35a .28136 .59645 .39097 .08850 Uiso ? ? 1.00000 ? ?
H35b .22808 .63791 .33379 .08850 Uiso ? ? 1.00000 ? ?
H36a .21273 .37753 .40091 .07680 Uiso ? ? 1.00000 ? ?
H36b .15930 .51086 .40177 .07680 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 ? 0 144 .002 .002 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Br ? 0 4 -.374 2.456 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
Cu ? 0 4 .263 1.266 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int. Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 264 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
16 0 0
-16 0 0
0 8 0
0 -8 0
0 0 16
0 0 -16
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
Br Cu P . . . 112.20(6) ?
Br Cu P . . 2 112.20(6) ?
P Cu P . . 2 135.60(10) ?
Cu P C11 . . . 116.4(2) ?
Cu P C21 . . . 111.2(2) ?
Cu P C31 . . . 112.1(2) ?
C11 P C21 . . . 103.0(3) ?
C11 P C31 . . . 103.1(3) ?
C21 P C31 . . . 110.3(3) ?
P C11 C12 . . . 112.6(5) ?
P C11 C16 . . . 111.3(5) ?
P C11 H11 . . . 108.3 ?
C12 C11 C16 . . . 108.9(6) ?
C12 C11 H11 . . . 106.2 ?
C16 C11 H11 . . . 109.4 ?
C11 C12 C13 . . . 110.4(7) ?
C11 C12 H12a . . . 110.0 ?
C11 C12 H12b . . . 108.5 ?
C13 C12 H12a . . . 111.3 ?
C13 C12 H12b . . . 110.0 ?
H12a C12 H12b . . . 106.5 ?
C12 C13 C14 . . . 111.1(7) ?
C12 C13 H13a . . . 109.4 ?
C12 C13 H13b . . . 109.5 ?
C14 C13 H13a . . . 110.2 ?
C14 C13 H13b . . . 111.3 ?
H13a C13 H13b . . . 105.0 ?
C13 C14 C15 . . . 111.3(7) ?
C13 C14 H14a . . . 111.5 ?
C13 C14 H14b . . . 108.8 ?
C15 C14 H14a . . . 111.3 ?
C15 C14 H14b . . . 107.8 ?
H14a C14 H14b . . . 106.0 ?
C14 C15 C16 . . . 111.1(8) ?
C14 C15 H15a . . . 107.9 ?
C14 C15 H15b . . . 111.3 ?
C16 C15 H15a . . . 108.9 ?
C16 C15 H15b . . . 111.6 ?
H15a C15 H15b . . . 105.9 ?
C11 C16 C15 . . . 113.1(7) ?
C11 C16 H16a . . . 109.6 ?
C11 C16 H16b . . . 108.9 ?
C15 C16 H16a . . . 110.1 ?
C15 C16 H16b . . . 109.1 ?
H16a C16 H16b . . . 105.7 ?
P C21 C22 . . . 120.4(6) ?
P C21 C26 . . . 112.9(6) ?
P C21 H21 . . . 100.6 ?
C22 C21 C26 . . . 109.7(6) ?
C22 C21 H21 . . . 100.1 ?
C26 C21 H21 . . . 111.9 ?
C21 C22 C23 . . . 112.6(7) ?
C21 C22 H22a . . . 110.6 ?
C21 C22 H22b . . . 109.1 ?
C23 C22 H22a . . . 107.7 ?
C23 C22 H22b . . . 109.2 ?
H22a C22 H22b . . . 107.5 ?
C22 C23 C24 . . . 112.4(8) ?
C22 C23 H23a . . . 110.1 ?
C22 C23 H23b . . . 107.7 ?
C24 C23 H23a . . . 111.3 ?
C24 C23 H23b . . . 109.8 ?
H23a C23 H23b . . . 105.2 ?
C23 C24 C25 . . . 111.3(8) ?
C23 C24 H24a . . . 109.3 ?
C23 C24 H24b . . . 110.4 ?
C25 C24 H24a . . . 108.6 ?
C25 C24 H24b . . . 108.7 ?
H24a C24 H24b . . . 108.4 ?
C24 C25 C26 . . . 111.8(7) ?
C24 C25 H25a . . . 109.8 ?
C24 C25 H25b . . . 108.3 ?
C26 C25 H25a . . . 110.6 ?
C26 C25 H25b . . . 108.4 ?
H25a C25 H25b . . . 107.8 ?
C21 C26 C25 . . . 111.9(7) ?
C21 C26 H26a . . . 110.9 ?
C21 C26 H26b . . . 108.9 ?
C25 C26 H26a . . . 109.8 ?
C25 C26 H26b . . . 109.3 ?
H26a C26 H26b . . . 105.9 ?
P C31 C32 . . . 112.3(5) ?
P C31 C36 . . . 118.1(5) ?
P C31 H31 . . . 103.4 ?
C32 C31 C36 . . . 110.3(6) ?
C32 C31 H31 . . . 109.6 ?
C36 C31 H31 . . . 102.0 ?
C31 C32 C33 . . . 111.7(7) ?
C31 C32 H32a . . . 108.8 ?
C31 C32 H32b . . . 110.2 ?
C33 C32 H32a . . . 108.7 ?
C33 C32 H32b . . . 110.1 ?
H32a C32 H32b . . . 107.3 ?
C32 C33 C34 . . . 112.0(8) ?
C32 C33 H33a . . . 108.4 ?
C32 C33 H33b . . . 107.7 ?
C34 C33 H33a . . . 111.7 ?
C34 C33 H33b . . . 110.0 ?
H33a C33 H33b . . . 106.8 ?
C33 C34 C35 . . . 110.4(7) ?
C33 C34 H34a . . . 108.6 ?
C33 C34 H34b . . . 110.4 ?
C35 C34 H34a . . . 109.1 ?
C35 C34 H34b . . . 111.6 ?
H34a C34 H34b . . . 106.6 ?
C34 C35 C36 . . . 111.3(7) ?
C34 C35 H35a . . . 111.1 ?
C34 C35 H35b . . . 109.3 ?
C36 C35 H35a . . . 109.7 ?
C36 C35 H35b . . . 108.9 ?
H35a C35 H35b . . . 106.4 ?
C31 C36 C35 . . . 110.7(7) ?
C31 C36 H36a . . . 108.9 ?
C31 C36 H36b . . . 109.7 ?
C35 C36 H36a . . . 110.5 ?
C35 C36 H36b . . . 110.5 ?
H36a C36 H36b . . . 106.3 ?
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 Br . . 2.392(3) ?
Cu P . . 2.257(2) ?
Cu P . 2 2.257(2) ?
P C11 . . 1.851(7) ?
P C21 . . 1.851(8) ?
P C31 . . 1.856(7) ?
C11 C12 . . 1.529(10) ?
C11 C16 . . 1.521(11) ?
C11 H11 . . .992 ?
C12 C13 . . 1.530(12) ?
C12 H12a . . .976 ?
C12 H12b . . .961 ?
C13 C14 . . 1.508(13) ?
C13 H13a . . .970 ?
C13 H13b . . .984 ?
C14 C15 . . 1.523(13) ?
C14 H14a . . .960 ?
C14 H14b . . .982 ?
C15 C16 . . 1.495(13) ?
C15 H15a . . .982 ?
C15 H15b . . .962 ?
C16 H16a . . .982 ?
C16 H16b . . .964 ?
C21 C22 . . 1.504(11) ?
C21 C26 . . 1.511(11) ?
C21 H21 . . .989 ?
C22 C23 . . 1.512(13) ?
C22 H22a . . .949 ?
C22 H22b . . .975 ?
C23 C24 . . 1.492(14) ?
C23 H23a . . .962 ?
C23 H23b . . .990 ?
C24 C25 . . 1.506(14) ?
C24 H24a . . .947( ?
C24 H24b . . .965 ?
C25 C26 . . 1.524(12) ?
C25 H25a . . .951 ?
C25 H25b . . .969 ?
C26 H26a . . .958 ?
C26 H26b . . .986 ?
C31 C32 . . 1.525(12) ?
C31 C36 . . 1.523(10) ?
C31 H31 . . .994 ?
C32 C33 . . 1.512(13) ?
C32 H32a . . .959 ?
C32 H32b . . .967 ?
C33 C34 . . 1.504(13) ?
C33 H33a . . .969 ?
C33 H33b . . .964 ?
C34 C35 . . 1.498(13) ?
C34 H34a . . .979 ?
C34 H34b . . .956 ?
C35 C36 . . 1.531(12) ?
C35 H35a . . .968 ?
C35 H35b . . .969 ?
C36 H36a . . .955 ?
C36 H36b . . .984 ?
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
? ? ? ? ? ? ? ? ? ?
