#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/34/7013492.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_7013492
loop_
_publ_author_name
'Manuel Bardají'
'Peter G. Jones'
'Antonio Laguna'
'M. Dolores Villacampa'
'Noelia Villaverde'
_publ_section_title
;
 Synthesis and structural characterization of luminescent gold(I)
 derivatives with an unsymmetric diphosphine
;
_journal_issue                   23
_journal_name_full               'Dalton Trans.'
_journal_page_first              4529
_journal_page_last               4536
_journal_paper_doi               10.1039/b309116c
_journal_year                    2003
_chemical_formula_sum            'C23.5 H35 Au2 Br2 O1.5 P2'
_chemical_formula_weight         957.21
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.643(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7999(14)
_cell_length_b                   16.6728(12)
_cell_length_c                   18.2896(12)
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.6
_cell_volume                     5814.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-scan'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52984
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    12.956
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0277P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                7384
_reflns_number_total             8508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309116c.txt
_cod_data_source_block           klemm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23.50 H35 Au2 Br2 O1.50 P2'
_cod_database_code               7013492
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.899918(6) 0.595263(6) 0.256969(6) 0.01999(3) Uani 1 1 d . . .
Au2 Au 0.771251(6) 0.609221(6) 0.328091(6) 0.01892(3) Uani 1 1 d . . .
Br1 Br 0.980971(16) 0.657165(18) 0.365368(17) 0.02941(7) Uani 1 1 d . . .
Br2 Br 0.76334(2) 0.745004(17) 0.369694(19) 0.03489(8) Uani 1 1 d . . .
P2 P 0.76797(4) 0.48056(4) 0.29196(4) 0.01666(13) Uani 1 1 d . . .
P1 P 0.82731(4) 0.52937(4) 0.16012(4) 0.01758(14) Uani 1 1 d . . .
C1 C 0.76272(14) 0.46759(16) 0.19133(15) 0.0189(5) Uani 1 1 d . . .
H1A H 0.7149 0.4820 0.1608 0.023 Uiso 1 1 calc R . .
H1B H 0.7706 0.4104 0.1816 0.023 Uiso 1 1 calc R . .
C2 C 0.77318(15) 0.59324(16) 0.08531(16) 0.0199(5) Uani 1 1 d U . .
H2 H 0.7411 0.5579 0.0471 0.024 Uiso 1 1 calc R . .
C3 C 0.81916(17) 0.64042(19) 0.04486(18) 0.0288(6) Uani 1 1 d U . .
H3A H 0.7893 0.6734 0.0046 0.035 Uiso 1 1 calc R . .
H3B H 0.8462 0.6029 0.0226 0.035 Uiso 1 1 calc R . .
H3C H 0.8514 0.6751 0.0815 0.035 Uiso 1 1 calc R . .
C4 C 0.72822(18) 0.65057(19) 0.11799(19) 0.0327(7) Uani 1 1 d U . .
H4A H 0.7588 0.6861 0.1553 0.039 Uiso 1 1 calc R . .
H4B H 0.6986 0.6195 0.1427 0.039 Uiso 1 1 calc R . .
H4C H 0.6985 0.6828 0.0769 0.039 Uiso 1 1 calc R . .
C5 C 0.87573(15) 0.45921(17) 0.11519(16) 0.0225(6) Uani 1 1 d U . .
H5 H 0.9132 0.4908 0.1010 0.027 Uiso 1 1 calc R . .
C6 C 0.83130(17) 0.41992(18) 0.04253(17) 0.0270(6) Uani 1 1 d U . .
H6A H 0.8605 0.3830 0.0226 0.032 Uiso 1 1 calc R . .
H6B H 0.8123 0.4614 0.0046 0.032 Uiso 1 1 calc R . .
H6C H 0.7926 0.3901 0.0538 0.032 Uiso 1 1 calc R . .
C7 C 0.91243(18) 0.39680(19) 0.1735(2) 0.0321(7) Uani 1 1 d U . .
H7A H 0.8775 0.3603 0.1841 0.038 Uiso 1 1 calc R . .
H7B H 0.9377 0.4238 0.2205 0.038 Uiso 1 1 calc R . .
H7C H 0.9457 0.3662 0.1533 0.038 Uiso 1 1 calc R . .
C11 C 0.84270(14) 0.42095(16) 0.34302(15) 0.0183(5) Uani 1 1 d DU . .
C12 C 0.89827(14) 0.45631(16) 0.39789(15) 0.0207(5) Uani 1 1 d DU . .
H12 H 0.8978 0.5123 0.4071 0.025 Uiso 1 1 calc R . .
C13 C 0.95394(16) 0.40996(17) 0.43876(17) 0.0250(6) Uani 1 1 d DU . .
H13 H 0.9918 0.4343 0.4752 0.030 Uiso 1 1 calc R . .
C14 C 0.95408(16) 0.32769(18) 0.42613(18) 0.0278(6) Uani 1 1 d DU . .
H14 H 0.9913 0.2955 0.4552 0.033 Uiso 1 1 calc R . .
C15 C 0.89978(16) 0.29260(17) 0.37111(18) 0.0271(6) Uani 1 1 d DU . .
H15 H 0.9007 0.2367 0.3615 0.033 Uiso 1 1 calc R . .
C16 C 0.84417(15) 0.33871(16) 0.33012(17) 0.0240(6) Uani 1 1 d DU . .
H16 H 0.8069 0.3141 0.2931 0.029 Uiso 1 1 calc R . .
C21 C 0.69370(14) 0.42735(16) 0.30944(15) 0.0190(5) Uani 1 1 d DU . .
C22 C 0.65749(15) 0.36684(17) 0.26208(18) 0.0256(6) Uani 1 1 d DU . .
H22 H 0.6685 0.3545 0.2159 0.031 Uiso 1 1 calc R . .
C23 C 0.60514(16) 0.32483(18) 0.2833(2) 0.0316(7) Uani 1 1 d DU . .
H23 H 0.5803 0.2837 0.2512 0.038 Uiso 1 1 calc R . .
C24 C 0.58867(17) 0.34184(18) 0.35047(19) 0.0312(7) Uani 1 1 d DU . .
H24 H 0.5531 0.3122 0.3645 0.037 Uiso 1 1 calc R . .
C25 C 0.62423(17) 0.40213(19) 0.39707(19) 0.0316(7) Uani 1 1 d DU . .
H25 H 0.6131 0.4139 0.4433 0.038 Uiso 1 1 calc R . .
C26 C 0.67612(16) 0.44547(18) 0.37676(17) 0.0261(6) Uani 1 1 d DU . .
H26 H 0.6998 0.4875 0.4086 0.031 Uiso 1 1 calc R . .
O91 O 0.64070(16) 0.45758(18) 0.03175(16) 0.0617(9) Uani 1 1 d DU . .
C91 C 0.60443(19) 0.3986(2) 0.0135(2) 0.0399(9) Uani 1 1 d DU . .
C92 C 0.5472(3) 0.3795(3) 0.0477(3) 0.0660(13) Uani 1 1 d DU . .
H92A H 0.5466 0.4189 0.0872 0.079 Uiso 1 1 calc R . .
H92B H 0.5545 0.3257 0.0701 0.079 Uiso 1 1 calc R . .
H92C H 0.5024 0.3810 0.0084 0.079 Uiso 1 1 calc R . .
C93 C 0.6168(3) 0.3418(3) -0.0444(3) 0.0730(14) Uani 1 1 d DU . .
H93A H 0.6532 0.3634 -0.0660 0.088 Uiso 1 1 calc R . .
H93B H 0.5732 0.3347 -0.0848 0.088 Uiso 1 1 calc R . .
H93C H 0.6320 0.2899 -0.0205 0.088 Uiso 1 1 calc R . .
O92 O 0.4511(7) 0.5930(6) 0.3296(7) 0.135(4) Uiso 0.50 1 d PDU A -1
C94 C 0.4783(7) 0.5968(6) 0.2767(8) 0.093(4) Uiso 0.50 1 d PDU A -1
C95 C 0.4810(5) 0.6779(5) 0.2421(8) 0.076(3) Uiso 0.50 1 d PDU A -1
C96 C 0.5080(10) 0.5256(5) 0.2445(11) 0.077(3) Uiso 0.50 1 d PDU A -1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
P1 Au1 Br1 175.94(2) . . y
P1 Au1 Au2 86.853(19) . . y
Br1 Au1 Au2 93.520(10) . . y
P2 Au2 Br2 174.08(2) . . y
P2 Au2 Au1 76.759(18) . . y
Br2 Au2 Au1 109.098(10) . . y
C11 P2 C21 103.17(12) . . y
C11 P2 C1 105.67(13) . . y
C21 P2 C1 106.87(12) . . y
C11 P2 Au2 114.66(9) . . y
C21 P2 Au2 112.08(9) . . y
C1 P2 Au2 113.55(9) . . y
C2 P1 C5 107.81(13) . . y
C2 P1 C1 103.89(13) . . y
C5 P1 C1 105.71(13) . . y
C2 P1 Au1 115.19(9) . . y
C5 P1 Au1 111.32(10) . . y
C1 P1 Au1 112.23(9) . . y
P2 C1 P1 112.87(14) . . y
C4 C2 C3 110.5(2) . . ?
C4 C2 P1 110.8(2) . . ?
C3 C2 P1 110.7(2) . . ?
C7 C5 C6 111.7(2) . . ?
C7 C5 P1 109.2(2) . . ?
C6 C5 P1 114.4(2) . . ?
C16 C11 C12 119.1(3) . . ?
C16 C11 P2 120.2(2) . . ?
C12 C11 P2 120.7(2) . . ?
C13 C12 C11 120.5(3) . . ?
C12 C13 C14 119.8(3) . . ?
C15 C14 C13 120.0(3) . . ?
C16 C15 C14 120.4(3) . . ?
C15 C16 C11 120.3(3) . . ?
C22 C21 C26 119.6(3) . . ?
C22 C21 P2 123.2(2) . . ?
C26 C21 P2 117.0(2) . . ?
C23 C22 C21 119.2(3) . . ?
C24 C23 C22 121.2(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 120.3(3) . . ?
C25 C26 C21 120.1(3) . . ?
O91 C91 C92 121.9(4) . . ?
O91 C91 C93 120.9(4) . . ?
C92 C91 C93 117.2(4) . . ?
O92 C94 C95 116.8(11) . . ?
O92 C94 C96 124.4(11) . . ?
C95 C94 C96 118.8(11) . . ?
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
Au1 P1 2.2445(7) . y
Au1 Br1 2.4198(3) . y
Au1 Au2 3.1660(2) . y
Au2 P2 2.2403(7) . y
Au2 Br2 2.4069(3) . y
P2 C11 1.818(3) . y
P2 C21 1.818(3) . y
P2 C1 1.828(3) . y
P1 C2 1.834(3) . y
P1 C5 1.841(3) . y
P1 C1 1.848(3) . y
C2 C4 1.533(4) . ?
C2 C3 1.536(4) . ?
C5 C7 1.526(4) . ?
C5 C6 1.529(4) . ?
C11 C16 1.393(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.388(4) . ?
C15 C16 1.386(4) . ?
C21 C22 1.395(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.382(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.386(4) . ?
O91 C91 1.210(4) . ?
C91 C92 1.468(5) . ?
C91 C93 1.489(6) . ?
O92 C94 1.229(13) . ?
C94 C95 1.499(11) . ?
C94 C96 1.513(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1A O91 0.99 2.45 3.253(4) 137.4 .
C2 H2 O91 1.00 2.55 3.401(4) 142.4 .
C24 H24 Br1 0.95 2.96 3.797(3) 148.2 3_445
C23 H23 Br1 0.95 3.01 3.952(3) 170.5 4_645
C1 H1B Br2 0.99 2.93 3.870(3) 158.4 4_645
C6 H6C Br2 0.98 3.14 4.027(3) 150.8 4_645
C16 H16 Br2 0.95 3.14 4.016(3) 153.3 4_645
C22 H22 Br2 0.95 2.96 3.799(3) 148.3 4_645
C93 H93C Br2 0.98 3.06 3.789(5) 132.1 4_645
