#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:14:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178641 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/52/4075280.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_4075280
loop_
_publ_author_name
'Fernández, Eduardo J.'
'Laguna, Antonio'
'López-de-Luzuriaga, José M.'
'Monge, Miguel'
'Montiel, Manuel'
'Olmos, M. Elena'
'Rodríguez-Castillo, María'
_publ_section_title
;
 Photophysical and Theoretical Studies on Luminescent Tetranuclear Coinage
 Metal Building Blocks
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3639
_journal_paper_doi               10.1021/om060181z
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C28 H6 Au2 Cu2 F20 N2'
_chemical_formula_weight         1271.36
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.1191(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0107(2)
_cell_length_b                   16.4487(4)
_cell_length_c                   14.0295(3)
_cell_measurement_reflns_used    20140
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.72
_cell_volume                     3106.10(11)
_computing_cell_refinement
'HKL and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω- and 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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24691
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    10.915
_exptl_absorpt_correction_T_max  0.6114
_exptl_absorpt_correction_T_min  0.2913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3704
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2827
_reflns_number_total             3704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060181zsi20060223_123826.cif
_cod_data_source_block           ele60s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075280
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
Au Au 0.516556(13) 0.485782(10) 0.151999(12) 0.02889(7) Uani 1 1 d .
Cu Cu 0.53910(5) 0.58584(3) 0.01758(4) 0.03933(15) Uani 1 1 d .
C1 C 0.6562(3) 0.5320(3) 0.2084(3) 0.0317(10) Uani 1 1 d DU
C2 C 0.6812(3) 0.6086(3) 0.2488(3) 0.0323(10) Uani 1 1 d DU
C3 C 0.7768(4) 0.6345(3) 0.2931(3) 0.0443(12) Uani 1 1 d DU
C4 C 0.8539(4) 0.5811(3) 0.2976(4) 0.0500(13) Uani 1 1 d DU
C5 C 0.8338(4) 0.5043(3) 0.2598(4) 0.0485(13) Uani 1 1 d DU
C6 C 0.7377(4) 0.4817(3) 0.2162(3) 0.0374(11) Uani 1 1 d DU
F1 F 0.60766(19) 0.66249(16) 0.24977(18) 0.0448(7) Uani 1 1 d DU
F2 F 0.7952(2) 0.70870(19) 0.3323(2) 0.0635(9) Uani 1 1 d DU
F3 F 0.9479(2) 0.6044(2) 0.3401(2) 0.0805(11) Uani 1 1 d DU
F4 F 0.9092(2) 0.4515(2) 0.2685(3) 0.0762(10) Uani 1 1 d DU
F5 F 0.7232(2) 0.40381(17) 0.1836(2) 0.0502(7) Uani 1 1 d DU
C11 C 0.3777(3) 0.4334(2) 0.0875(3) 0.0301(10) Uani 1 1 d DU
C12 C 0.3553(3) 0.3546(3) 0.1101(3) 0.0346(10) Uani 1 1 d DU
C13 C 0.2609(4) 0.3248(3) 0.0907(3) 0.0420(12) Uani 1 1 d DU
C14 C 0.1827(4) 0.3731(3) 0.0457(3) 0.0454(12) Uani 1 1 d DU
C15 C 0.1984(3) 0.4517(3) 0.0208(3) 0.0399(11) Uani 1 1 d DU
C16 C 0.2942(3) 0.4799(2) 0.0432(3) 0.0294(10) Uani 1 1 d DU
F6 F 0.4298(2) 0.30364(16) 0.1552(2) 0.0495(7) Uani 1 1 d DU
F7 F 0.2432(2) 0.24759(16) 0.1138(2) 0.0614(9) Uani 1 1 d DU
F8 F 0.0888(2) 0.3453(2) 0.0253(2) 0.0735(10) Uani 1 1 d DU
F9 F 0.1216(2) 0.50039(17) -0.0224(3) 0.0611(9) Uani 1 1 d DU
F10 F 0.30639(19) 0.55907(15) 0.02071(18) 0.0390(6) Uani 1 1 d DU
N N 0.4763(3) 0.6826(2) 0.0437(3) 0.0356(9) Uani 1 1 d U
C21 C 0.4367(4) 0.7380(3) 0.0626(3) 0.0360(11) Uani 1 1 d U
C22 C 0.3883(4) 0.8098(3) 0.0898(4) 0.0590(16) Uani 1 1 d U
H22A H 0.3573 0.7954 0.1421 0.089 Uiso 1 1 calc R
H22B H 0.3373 0.8296 0.0315 0.089 Uiso 1 1 calc R
H22C H 0.4378 0.8525 0.1140 0.089 Uiso 1 1 calc R
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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C1 Au C11 175.92(15) . .
C1 Au Cu 122.71(11) . 5_665
C11 Au Cu 53.43(10) . 5_665
C1 Au Cu 75.40(11) . .
C11 Au Cu 103.51(11) . .
Cu Au Cu 71.61(2) 5_665 .
C1 Au Au 91.18(10) . 2_655
C11 Au Au 92.06(10) . 2_655
Cu Au Au 141.788(14) 5_665 2_655
Cu Au Au 140.501(12) . 2_655
N Cu C11 128.73(15) . 5_665
N Cu Au 121.56(11) . 5_665
C11 Cu Au 51.63(11) 5_665 5_665
N Cu Au 103.59(11) . .
C11 Cu Au 127.40(11) 5_665 .
Au Cu Au 108.39(2) 5_665 .
N Cu Cu 130.36(11) . 5_665
C11 Cu Cu 89.51(11) 5_665 5_665
Au Cu Cu 54.404(17) 5_665 5_665
Au Cu Cu 53.988(16) . 5_665
C2 C1 C6 113.6(4) . .
C2 C1 Au 127.1(3) . .
C6 C1 Au 119.1(3) . .
F1 C2 C3 115.9(4) . .
F1 C2 C1 119.3(4) . .
C3 C2 C1 124.7(4) . .
F2 C3 C2 121.4(5) . .
F2 C3 C4 120.2(5) . .
C2 C3 C4 118.3(5) . .
F3 C4 C5 120.5(5) . .
F3 C4 C3 119.9(5) . .
C5 C4 C3 119.6(5) . .
F4 C5 C6 121.0(5) . .
F4 C5 C4 119.2(5) . .
C6 C5 C4 119.8(5) . .
F5 C6 C5 116.4(4) . .
F5 C6 C1 119.6(4) . .
C5 C6 C1 123.9(5) . .
C16 C11 C12 113.5(4) . .
C16 C11 Au 122.2(3) . .
C12 C11 Au 121.8(3) . .
C16 C11 Cu 109.0(3) . 5_665
C12 C11 Cu 102.7(3) . 5_665
Au C11 Cu 74.93(14) . 5_665
F6 C12 C13 116.8(4) . .
F6 C12 C11 119.4(4) . .
C13 C12 C11 123.8(4) . .
F7 C13 C14 118.9(4) . .
F7 C13 C12 121.5(5) . .
C14 C13 C12 119.6(4) . .
F8 C14 C13 121.0(4) . .
F8 C14 C15 118.8(4) . .
C13 C14 C15 120.2(5) . .
F9 C15 C14 120.8(4) . .
F9 C15 C16 120.8(4) . .
C14 C15 C16 118.4(4) . .
F10 C16 C15 116.6(4) . .
F10 C16 C11 119.0(4) . .
C15 C16 C11 124.4(4) . .
C21 N Cu 176.3(4) . .
N C21 C22 178.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 2.043(5) .
Au C11 2.090(4) .
Au Cu 2.5741(6) 5_665
Au Cu 2.5876(5) .
Au Au 2.9129(3) 2_655
Cu N 1.903(4) .
Cu C11 2.141(4) 5_665
Cu Au 2.5741(6) 5_665
Cu Cu 3.0197(11) 5_665
C1 C2 1.385(6) .
C1 C6 1.390(6) .
C2 F1 1.363(5) .
C2 C3 1.378(6) .
C3 F2 1.334(5) .
C3 C4 1.381(6) .
C4 F3 1.340(6) .
C4 C5 1.369(6) .
C5 F4 1.348(6) .
C5 C6 1.366(7) .
C6 F5 1.356(5) .
C11 C16 1.392(6) .
C11 C12 1.391(6) .
C11 Cu 2.141(4) 5_665
C12 F6 1.351(5) .
C12 C13 1.364(6) .
C13 F7 1.351(5) .
C13 C14 1.359(6) .
C14 F8 1.347(5) .
C14 C15 1.373(6) .
C15 F9 1.343(5) .
C15 C16 1.371(6) .
C16 F10 1.362(4) .
N C21 1.136(5) .
C21 C22 1.464(6) .
