#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:44:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231688 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346247.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_4346247
loop_
_publ_author_name
'Pal, Shiv'
'Kathewad, Neha'
'Pant, Rakesh'
'Khan, Shabana'
_publ_section_title
;
 Synthesis, Characterization, and Luminescence Studies of Gold(I)
 Complexes with PNP- and PNB-Based Ligand Systems.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10172
_journal_page_last               10183
_journal_paper_doi               10.1021/acs.inorgchem.5b01046
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H74 Au2 N2 P4, 2(F6 Sb)'
_chemical_formula_sum            'C72 H74 Au2 F12 N2 P4 Sb2'
_chemical_formula_weight         1956.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_Hall           '-C 2a 2ac'
_space_group_name_H-M_alt        'C c c a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.313(4)
_cell_length_b                   19.807(6)
_cell_length_c                   25.416(8)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.325
_cell_measurement_theta_min      2.607
_cell_volume                     7205(4)
_computing_cell_refinement       'APEX2 (Bruker, 2013); SAINT (Bruker,2013)'
_computing_data_collection       'GIS (Bruker)'
_computing_data_reduction
'SAINT (Bruker, 2013); XPREP (Sheldrick,2013)'
_computing_molecular_graphics    'Jmol (Jmol.org, 2013)'
_computing_publication_material  'APEX2 (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    4.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick,G.M.(2012)SADABS.Bruker AXS Inc.,Madison,Wisconsin,USA.'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5714
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+532.7142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1897
_reflns_number_total             3276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b01046_si_003.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      'C c c a'
_cod_database_code               4346247
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C3 C 0.9443(12) 0.8888(5) 0.6282(5) 0.059(6) Uani 1 1 d G . .
C4 C 0.9862(12) 0.9448(6) 0.6513(5) 0.073(7) Uani 1 1 d G . .
H4 H 1.0180 0.9402 0.6839 0.088 Uiso 1 1 calc R U .
C5 C 0.9815(13) 1.0074(5) 0.6268(6) 0.106(11) Uani 1 1 d G . .
H5 H 1.0101 1.0456 0.6426 0.127 Uiso 1 1 calc R U .
C6 C 0.9350(14) 1.0141(6) 0.5790(6) 0.105(9) Uani 1 1 d G U .
H6 H 0.9318 1.0569 0.5622 0.126 Uiso 1 1 calc R U .
C21 C 0.8932(13) 0.9581(8) 0.5559(5) 0.118(12) Uani 1 1 d G . .
H21 H 0.8614 0.9627 0.5233 0.142 Uiso 1 1 calc R U .
C2 C 0.8978(12) 0.8955(6) 0.5804(5) 0.086(9) Uani 1 1 d G . .
H2 H 0.8692 0.8573 0.5646 0.103 Uiso 1 1 calc R U .
Au1 Au 1.0000 0.82054(4) 0.7500 0.0417(3) Uani 1 2 d S T P
P1 P 0.9403(4) 0.8112(2) 0.66503(17) 0.0451(13) Uani 1 1 d . . .
N1 N 1.0000 0.7500 0.6309(7) 0.045(5) Uani 1 2 d S T P
Sb1 Sb 0.7500 1.0000 0.76467(14) 0.1137(12) Uani 1 2 d S TU P
F1 F 0.8233(13) 0.9217(7) 0.7644(8) 0.139(7) Uani 1 1 d . . .
F2 F 0.7500 1.0000 0.6902(12) 0.202(17) Uani 1 2 d S TU P
F3 F 0.8523(14) 1.0520(9) 0.7637(12) 0.182(10) Uani 1 1 d . . .
C11 C 1.0000 0.7500 0.5728(9) 0.055(8) Uani 1 2 d S T P
F4 F 0.7500 1.0000 0.8300(12) 0.188(15) Uani 1 2 d S T P
C14 C 0.8184(9) 0.7903(7) 0.6690(6) 0.058(6) Uani 1 1 d G . .
C15 C 0.7500(14) 0.8385(6) 0.6592(6) 0.072(7) Uani 1 1 d G . .
H15 H 0.7673 0.8826 0.6483 0.086 Uiso 1 1 calc R U .
C16 C 0.6562(12) 0.8221(11) 0.6654(8) 0.134(13) Uani 1 1 d G . .
H16 H 0.6094 0.8551 0.6588 0.160 Uiso 1 1 calc R U .
C17 C 0.6308(10) 0.7576(12) 0.6814(8) 0.115(11) Uani 1 1 d G . .
H17 H 0.5667 0.7464 0.6857 0.139 Uiso 1 1 calc R U .
C18 C 0.6993(14) 0.7094(8) 0.6912(6) 0.087(8) Uani 1 1 d G . .
H18 H 0.6819 0.6652 0.7021 0.105 Uiso 1 1 calc R U .
C19 C 0.7930(12) 0.7257(6) 0.6850(6) 0.057(6) Uani 1 1 d G . .
H19 H 0.8398 0.6928 0.6916 0.069 Uiso 1 1 calc R U .
C25 C 1.1405(19) 0.8319(10) 0.5706(8) 0.069(7) Uani 1 1 d . . .
H25 H 1.1288 0.8335 0.6093 0.083 Uiso 1 1 calc R U .
C22 C 1.0651(17) 0.7883(10) 0.5462(8) 0.059(6) Uani 1 1 d . . .
C24 C 1.0000 0.7500 0.4632(13) 0.099(14) Uani 1 2 d S T P
H24 H 1.0000 0.7500 0.4259 0.119 Uiso 1 2 calc R U P
C23 C 1.0632(19) 0.7871(12) 0.4909(8) 0.074(7) Uani 1 1 d . . .
H23 H 1.1078 0.8132 0.4721 0.088 Uiso 1 1 calc R U .
C26 C 1.2382(18) 0.8021(11) 0.5621(9) 0.077(7) Uani 1 1 d . . .
H26A H 1.2358 0.7530 0.5667 0.116 Uiso 1 1 calc R U .
H26B H 1.2816 0.8216 0.5878 0.116 Uiso 1 1 calc R U .
H26C H 1.2596 0.8127 0.5265 0.116 Uiso 1 1 calc R U .
C27 C 1.144(2) 0.9060(11) 0.5502(10) 0.097(10) Uani 1 1 d . . .
H27A H 1.1655 0.9064 0.5137 0.145 Uiso 1 1 calc R U .
H27B H 1.1864 0.9325 0.5721 0.145 Uiso 1 1 calc R U .
H27C H 1.0809 0.9257 0.5520 0.145 Uiso 1 1 calc R U .
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C4 C3 C2 120.0 . .
C4 C3 P1 118.3(8) . .
C2 C3 P1 121.3(8) . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C21 C6 C5 120.0 . .
C6 C21 C2 120.0 . .
C21 C2 C3 120.0 . .
P1 Au1 P1 170.9(2) . 3_756
P1 Au1 Au1 85.44(11) . 6_665
P1 Au1 Au1 85.44(11) 3_756 6_665
N1 P1 C14 110.4(5) . .
N1 P1 C3 108.9(7) . .
C14 P1 C3 104.9(8) . .
N1 P1 Au1 110.0(5) . .
C14 P1 Au1 108.8(5) . .
C3 P1 Au1 113.7(5) . .
C11 N1 P1 120.3(5) . .
C11 N1 P1 120.3(5) . 6_665
P1 N1 P1 119.3(10) . 6_665
F4 Sb1 F3 90.8(10) . .
F4 Sb1 F3 90.8(10) . 2_675
F3 Sb1 F3 178.5(19) . 2_675
F4 Sb1 F1 90.2(7) . .
F3 Sb1 F1 91.0(8) . .
F3 Sb1 F1 89.0(8) 2_675 .
F4 Sb1 F1 90.2(7) . 2_675
F3 Sb1 F1 89.0(8) . 2_675
F3 Sb1 F1 91.0(8) 2_675 2_675
F1 Sb1 F1 179.6(13) . 2_675
F4 Sb1 F2 180.000(13) . .
F3 Sb1 F2 89.2(10) . .
F3 Sb1 F2 89.2(10) 2_675 .
F1 Sb1 F2 89.8(7) . .
F1 Sb1 F2 89.8(7) 2_675 .
C22 C11 C22 121(2) 6_665 .
C22 C11 N1 119.4(12) 6_665 .
C22 C11 N1 119.4(12) . .
C15 C14 C19 120.0 . .
C15 C14 P1 121.1(10) . .
C19 C14 P1 118.8(10) . .
C16 C15 C14 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C19 120.0 . .
C18 C19 C14 120.0 . .
C22 C25 C26 111.9(18) . .
C22 C25 C27 115(2) . .
C26 C25 C27 107(2) . .
C11 C22 C23 118(2) . .
C11 C22 C25 126.4(18) . .
C23 C22 C25 116(2) . .
C23 C24 C23 118(3) . 6_665
C24 C23 C22 123(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 C4 1.3900 .
C3 C2 1.3900 .
C3 P1 1.802(10) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C21 1.3900 .
C21 C2 1.3900 .
Au1 P1 2.330(5) .
Au1 P1 2.330(5) 3_756
Au1 Au1 2.7944(19) 6_665
P1 N1 1.718(10) .
P1 C14 1.796(15) .
N1 C11 1.48(3) .
N1 P1 1.718(10) 6_665
Sb1 F4 1.66(3) .
Sb1 F3 1.79(2) .
Sb1 F3 1.79(2) 2_675
Sb1 F1 1.873(14) .
Sb1 F1 1.873(14) 2_675
Sb1 F2 1.89(3) .
C11 C22 1.38(2) 6_665
C11 C22 1.38(2) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C25 C22 1.52(3) .
C25 C26 1.53(3) .
C25 C27 1.56(3) .
C22 C23 1.41(3) .
C24 C23 1.36(3) .
C24 C23 1.36(3) 6_665
