#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/25/7012545.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_7012545
loop_
_publ_author_name
'Wing-Wah Yam, Vivian'
'Cheung, Kai-Leung'
'Chung-Chin Cheng, Eddie'
'Zhu, Nianyong'
'Cheung, Kung-Kai'
_publ_section_title
;
 Syntheses and luminescence studies of mixed-metal gold(i)--copper(i)
 and --silver(i) alkynyl complexes. The “turning-on” of
 emission upon d10 metal ion encapsulation
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1830
_journal_paper_doi               10.1039/b211909a
_journal_year                    2003
_chemical_formula_moiety         'C44 H38 Au2 Fe P2 '
_chemical_formula_sum            'C44 H38 Au2 Fe P2'
_chemical_formula_weight         1078.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue Jan 19 10:32:35 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 104.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.464(2)
_cell_length_b                   9.378(2)
_cell_length_c                   19.868(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1890.6(6)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data Collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3483
_diffrn_reflns_theta_max         25.43
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.261
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.20
_refine_diff_density_min         -3.90
_refine_ls_extinction_coef       3.09434
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.781
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2782
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         0.0240
_refine_ls_shift/esd_mean        0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0746
_reflns_number_observed          2782
_reflns_number_total             3483
_reflns_observed_criterion       3.00
_cod_data_source_file            b211909a.txt
_cod_data_source_block           ip588_Yam_Cheung_KL's_DAn38_08_11_98
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 44 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C44 H38 Au2 Fe P2 '
_cod_database_code               7012545
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,1/2+y,1/2-z'
'   -x,   -y,   -z'
'   +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_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Au(1) 0.33965(3) 0.59070(3) 0.41520(2) 0.0508(1) Uani ? ?
Fe(1) 0.0000 0.5000 0.5000 0.0458(5) Uani ? ?
P(1) 0.1977(2) 0.7470(2) 0.4465(1) 0.0469(6) Uani ? ?
C(1) 0.4484(10) 0.454(1) 0.3749(5) 0.057(3) Uani ? ?
C(2) 0.491(1) 0.372(1) 0.3391(6) 0.067(3) Uani ? ?
C(3) 0.529(1) 0.275(1) 0.2921(6) 0.081(4) Uani ? ?
C(4) 0.444(3) 0.155(2) 0.270(1) 0.164(10) Uani ? ?
C(5) 0.639(2) 0.290(2) 0.2675(7) 0.104(5) Uani ? ?
C(6) 0.1152(9) 0.6772(8) 0.5090(4) 0.047(2) Uani ? ?
C(7) -0.013(1) 0.713(1) 0.5168(6) 0.063(3) Uani ? ?
C(8) -0.030(1) 0.634(1) 0.5752(6) 0.070(3) Uani ? ?
C(9) 0.079(1) 0.551(1) 0.6008(5) 0.083(4) Uani ? ?
C(10) 0.175(1) 0.5757(10) 0.5604(6) 0.064(3) Uani ? ?
C(11) 0.270(1) 0.9162(8) 0.4835(6) 0.059(3) Uani ? ?
C(12) 0.309(1) 1.013(1) 0.4411(7) 0.082(4) Uani ? ?
C(13) 0.363(1) 1.145(1) 0.470(1) 0.106(6) Uani ? ?
C(14) 0.376(1) 1.176(1) 0.536(1) 0.110(6) Uani ? ?
C(15) 0.344(2) 1.074(1) 0.580(1) 0.111(6) Uani ? ?
C(16) 0.286(1) 0.946(1) 0.5530(7) 0.078(4) Uani ? ?
C(17) 0.0701(10) 0.801(1) 0.3718(5) 0.056(3) Uani ? ?
C(18) 0.049(1) 0.722(1) 0.3116(5) 0.068(3) Uani ? ?
C(19) -0.055(1) 0.755(1) 0.2543(6) 0.085(4) Uani ? ?
C(20) -0.129(1) 0.873(2) 0.2551(7) 0.099(5) Uani ? ?
C(21) -0.109(1) 0.954(2) 0.3164(8) 0.095(5) Uani ? ?
C(22) -0.011(1) 0.914(1) 0.3735(7) 0.081(5) Uani ? ?
H(1) 0.3729 0.1590 0.2912 0.1603 Uani ? ?
H(2) 0.4127 0.1588 0.2209 0.1603 Uani ? ?
H(3) 0.4932 0.0702 0.2829 0.1603 Uani ? ?
H(4) 0.6967 0.3694 0.2817 0.1252 Uani ? ?
H(5) 0.6589 0.2223 0.2360 0.1252 Uani ? ?
H(6) -0.0742 0.7759 0.4884 0.0753 Uani ? ?
H(7) -0.1055 0.6387 0.5938 0.0849 Uani ? ?
H(8) 0.0910 0.4868 0.6391 0.0989 Uani ? ?
H(9) 0.2595 0.5337 0.5668 0.0775 Uani ? ?
H(10) 0.3005 0.9927 0.3931 0.0977 Uani ? ?
H(11) 0.3908 1.2129 0.4413 0.1288 Uani ? ?
H(12) 0.4076 1.2667 0.5529 0.1323 Uani ? ?
H(13) 0.3606 1.0929 0.6288 0.1314 Uani ? ?
H(14) 0.2578 0.8793 0.5824 0.0941 Uani ? ?
H(15) 0.1063 0.6441 0.3089 0.0817 Uani ? ?
H(16) -0.0737 0.6942 0.2149 0.1026 Uani ? ?
H(17) -0.1932 0.9005 0.2149 0.1187 Uani ? ?
H(18) -0.1613 1.0357 0.3183 0.1135 Uani ? ?
H(19) 0.0003 0.9670 0.4154 0.0978 Uani ? ?
loop_
_atom_type_symbol
_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 88 0.003 0.002 'International Tables'
H 0 76 0.000 0.000 'International Tables'
P 0 4 0.102 0.094 'International Tables'
Fe 0 2 0.346 0.844 'International Tables'
Au 0 4 -2.013 8.802 'International Tables'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Au(1) C(1) 172.3(3) ? ? ? yes
C(6) Fe(1) C(6) 180.0 ? ? 3_565 yes
C(6) Fe(1) C(7) 41.0(4) ? ? ? yes
C(6) Fe(1) C(7) 139.0(4) ? ? 3_565 yes
C(6) Fe(1) C(8) 68.0(4) ? ? ? yes
C(6) Fe(1) C(8) 112.0(4) ? ? 3_565 yes
C(6) Fe(1) C(9) 68.3(4) ? ? ? yes
C(6) Fe(1) C(9) 111.7(4) ? ? 3_565 yes
C(6) Fe(1) C(10) 40.7(3) ? ? ? yes
C(6) Fe(1) C(10) 139.3(3) ? ? 3_565 yes
C(6) Fe(1) C(7) 139.0(4) ? ? ? yes
C(6) Fe(1) C(7) 41.0(4) ? ? 3_565 yes
C(6) Fe(1) C(8) 112.0(4) ? ? ? yes
C(6) Fe(1) C(8) 68.0(4) ? ? 3_565 yes
C(6) Fe(1) C(9) 111.7(4) ? ? ? yes
C(6) Fe(1) C(9) 68.3(4) ? ? 3_565 yes
C(6) Fe(1) C(10) 139.3(3) ? ? ? yes
C(6) Fe(1) C(10) 40.7(3) ? ? 3_565 yes
C(7) Fe(1) C(7) 180.0 ? ? 3_565 yes
C(7) Fe(1) C(8) 41.0(4) ? ? ? yes
C(7) Fe(1) C(8) 139.0(4) ? ? 3_565 yes
C(7) Fe(1) C(9) 68.6(5) ? ? ? yes
C(7) Fe(1) C(9) 111.4(5) ? ? 3_565 yes
C(7) Fe(1) C(10) 69.5(4) ? ? ? yes
C(7) Fe(1) C(10) 110.5(4) ? ? 3_565 yes
C(7) Fe(1) C(8) 139.0(4) ? ? ? yes
C(7) Fe(1) C(8) 41.0(4) ? ? 3_565 yes
C(7) Fe(1) C(9) 111.4(5) ? ? ? yes
C(7) Fe(1) C(9) 68.6(5) ? ? 3_565 yes
C(7) Fe(1) C(10) 110.5(4) ? ? ? yes
C(7) Fe(1) C(10) 69.5(4) ? ? 3_565 yes
C(8) Fe(1) C(8) 180.0 ? ? 3_565 yes
C(8) Fe(1) C(9) 39.6(6) ? ? ? yes
C(8) Fe(1) C(9) 140.4(6) ? ? 3_565 yes
C(8) Fe(1) C(10) 68.5(5) ? ? ? yes
C(8) Fe(1) C(10) 111.5(5) ? ? 3_565 yes
C(8) Fe(1) C(9) 140.4(6) ? ? ? yes
C(8) Fe(1) C(9) 39.6(6) ? ? 3_565 yes
C(8) Fe(1) C(10) 111.5(5) ? ? ? yes
C(8) Fe(1) C(10) 68.5(5) ? ? 3_565 yes
C(9) Fe(1) C(9) 180.0 ? ? 3_565 yes
C(9) Fe(1) C(10) 41.5(5) ? ? ? yes
C(9) Fe(1) C(10) 138.5(5) ? ? 3_565 yes
C(9) Fe(1) C(10) 138.5(5) 3 ? ? yes
C(9) Fe(1) C(10) 41.5(5) 3 ? ? yes
C(10) Fe(1) C(10) 180.0 ? ? 3_565 yes
Au(1) P(1) C(6) 114.1(3) ? ? ? yes
Au(1) P(1) C(11) 115.8(3) ? ? ? yes
Au(1) P(1) C(17) 110.8(3) ? ? ? yes
C(6) P(1) C(11) 104.9(4) ? ? ? yes
C(6) P(1) C(17) 106.5(4) ? ? ? yes
C(11) P(1) C(17) 103.7(5) ? ? ? yes
Au(1) C(1) C(2) 166.3(9) ? ? ? yes
C(1) C(2) C(3) 174(1) ? ? ? yes
C(2) C(3) C(4) 116(1) ? ? ? yes
C(2) C(3) C(5) 123(1) ? ? ? yes
C(4) C(3) C(5) 119(1) ? ? ? yes
Fe(1) C(6) P(1) 127.6(4) ? ? ? yes
Fe(1) C(6) C(7) 69.4(5) ? ? ? yes
Fe(1) C(6) C(10) 70.4(5) ? ? ? yes
P(1) C(6) C(7) 127.7(7) ? ? ? yes
P(1) C(6) C(10) 122.5(8) ? ? ? yes
C(7) C(6) C(10) 109.8(9) ? ? ? yes
Fe(1) C(7) C(6) 69.6(5) ? ? ? yes
Fe(1) C(7) C(8) 69.7(6) ? ? ? yes
C(6) C(7) C(8) 106.2(10) ? ? ? yes
Fe(1) C(8) C(7) 69.3(5) ? ? ? yes
Fe(1) C(8) C(9) 69.9(6) ? ? ? yes
C(7) C(8) C(9) 109.5(9) ? ? ? yes
Fe(1) C(9) C(8) 70.5(6) ? ? ? yes
Fe(1) C(9) C(10) 70.2(6) ? ? ? yes
C(8) C(9) C(10) 109(1) ? ? ? yes
Fe(1) C(10) C(6) 68.9(5) ? ? ? yes
Fe(1) C(10) C(9) 68.3(6) ? ? ? yes
C(6) C(10) C(9) 105(1) ? ? ? yes
P(1) C(11) C(12) 119.0(9) ? ? ? yes
P(1) C(11) C(16) 121.1(7) ? ? ? yes
C(12) C(11) C(16) 119.9(9) ? ? ? yes
C(11) C(12) C(13) 118(1) ? ? ? yes
C(12) C(13) C(14) 122(1) ? ? ? yes
C(13) C(14) C(15) 119(1) ? ? ? yes
C(14) C(15) C(16) 119(1) ? ? ? yes
C(11) C(16) C(15) 120(1) ? ? ? yes
P(1) C(17) C(18) 119.4(8) ? ? ? yes
P(1) C(17) C(22) 122.4(9) ? ? ? yes
C(18) C(17) C(22) 118(1) ? ? ? yes
C(17) C(18) C(19) 120(1) ? ? ? yes
C(18) C(19) C(20) 120(1) ? ? ? yes
C(19) C(20) C(21) 119(1) ? ? ? yes
C(20) C(21) C(22) 118(1) ? ? ? yes
C(17) C(22) C(21) 122(1) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au(1) P(1) 2.279(2) ? ? yes
Au(1) C(1) 2.005(10) ? ? yes
Fe(1) C(6) 2.035(8) ? ? yes
Fe(1) C(6) 2.035(8) ? ? yes
Fe(1) C(7) 2.032(9) ? ? yes
Fe(1) C(7) 2.032(9) ? ? yes
Fe(1) C(8) 2.04(1) ? ? yes
Fe(1) C(8) 2.04(1) ? ? yes
Fe(1) C(9) 2.029(10) ? ? yes
Fe(1) C(9) 2.029(10) ? ? yes
Fe(1) C(10) 2.054(10) ? ? yes
Fe(1) C(10) 2.054(10) ? ? yes
P(1) C(6) 1.800(8) ? ? yes
P(1) C(11) 1.831(9) ? ? yes
P(1) C(17) 1.81(1) ? ? yes
C(1) C(2) 1.21(1) ? ? yes
C(2) C(3) 1.43(1) ? ? yes
C(3) C(4) 1.43(2) ? ? yes
C(3) C(5) 1.37(2) ? ? yes
C(6) C(7) 1.42(1) ? ? yes
C(6) C(10) 1.42(1) ? ? yes
C(7) C(8) 1.42(1) ? ? yes
C(8) C(9) 1.38(2) ? ? yes
C(9) C(10) 1.45(2) ? ? yes
C(11) C(12) 1.37(1) ? ? yes
C(11) C(16) 1.38(2) ? ? yes
C(12) C(13) 1.42(2) ? ? yes
C(13) C(14) 1.31(2) ? ? yes
C(14) C(15) 1.40(2) ? ? yes
C(15) C(16) 1.39(1) ? ? yes
C(17) C(18) 1.38(1) ? ? yes
C(17) C(22) 1.36(1) ? ? yes
C(18) C(19) 1.41(2) ? ? yes
C(19) C(20) 1.35(2) ? ? yes
C(20) C(21) 1.41(2) ? ? yes
C(21) C(22) 1.38(2) ? ? yes
