#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053102.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_7053102
loop_
_publ_author_name
'Dinda, Joydev'
'Adhikary, Sirsendu Das'
'Seth, Saikat Kumar'
'Mahapatra, Ambikesh'
_publ_section_title
;
 Carbazole functionalized luminescent silver(i), gold(i) and
 gold(iii)--N-heterocyclic carbene complexes: a new synthetic
 disproportionation approach towards Au(i)--NHC to provide Au(iii)--NHC
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              431
_journal_paper_doi               10.1039/c2nj40740j
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C54 H44 Ag F6 N8 P'
_chemical_formula_weight         1057.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.852(8)
_cell_angle_beta                 99.102(8)
_cell_angle_gamma                108.116(6)
_cell_formula_units_Z            1
_cell_length_a                   10.382(2)
_cell_length_b                   11.335(3)
_cell_length_c                   12.001(5)
_cell_measurement_reflns_used    2740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1160.3(6)
_computing_cell_refinement       'BRUKER SMART APEX II'
_computing_data_collection       'BRUKER SMART APEX II'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA 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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10390
_diffrn_reflns_theta_full        24.26
_diffrn_reflns_theta_max         24.26
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.5713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                3177
_reflns_number_total             3744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40740j.txt
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1160.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ag1 Ag 1.0000 0.5000 0.0000 0.04361(14) Uani 1 2 d S
P1 P 0.5000 0.5000 0.5000 0.0592(4) Uani 1 2 d S
F1 F 0.4556(4) 0.6002(3) 0.4604(2) 0.1402(13) Uani 1 1 d .
F2 F 0.6595(3) 0.5868(4) 0.5235(3) 0.1498(14) Uani 1 1 d .
F3 F 0.5204(3) 0.5994(3) 0.64512(19) 0.0880(8) Uani 1 1 d .
C1 C 1.2982(3) 0.3532(3) -0.1547(3) 0.0447(8) Uani 1 1 d .
C2 C 1.3735(4) 0.3195(4) -0.2406(4) 0.0602(10) Uani 1 1 d .
H2 H 1.3533 0.3231 -0.3172 0.072 Uiso 1 1 calc R
C3 C 1.4799(4) 0.2804(4) -0.2048(4) 0.0702(12) Uani 1 1 d .
H3 H 1.5325 0.2565 -0.2596 0.084 Uiso 1 1 calc R
C4 C 1.5115(4) 0.2753(4) -0.0911(4) 0.0664(11) Uani 1 1 d .
H4 H 1.5845 0.2486 -0.0716 0.080 Uiso 1 1 calc R
C5 C 1.4386(3) 0.3085(3) -0.0071(4) 0.0553(9) Uani 1 1 d .
H5 H 1.4600 0.3051 0.0695 0.066 Uiso 1 1 calc R
C6 C 1.3305(3) 0.3477(3) -0.0408(3) 0.0410(7) Uani 1 1 d .
N3 N 1.2414(2) 0.3936(2) 0.0235(2) 0.0373(6) Uani 1 1 d .
C7 C 1.1569(3) 0.4282(3) -0.0440(3) 0.0373(7) Uani 1 1 d .
N2 N 1.1913(3) 0.4023(3) -0.1534(2) 0.0414(6) Uani 1 1 d .
C8 C 1.2426(3) 0.4027(3) 0.1485(3) 0.0431(8) Uani 1 1 d .
H8A H 1.1953 0.4624 0.1875 0.052 Uiso 1 1 calc R
H8B H 1.3411 0.4470 0.2047 0.052 Uiso 1 1 calc R
C9 C 1.1683(3) 0.2590(3) 0.1384(3) 0.0476(8) Uani 1 1 d .
H9A H 1.2008 0.1930 0.0829 0.057 Uiso 1 1 calc R
H9B H 1.1953 0.2669 0.2231 0.057 Uiso 1 1 calc R
N4 N 1.0139(3) 0.2033(3) 0.0876(2) 0.0421(6) Uani 1 1 d .
C10 C 0.9294(3) 0.1198(3) -0.0412(3) 0.0413(7) Uani 1 1 d .
C11 C 0.9683(4) 0.0644(4) -0.1497(3) 0.0538(9) Uani 1 1 d .
H11 H 1.0635 0.0819 -0.1435 0.065 Uiso 1 1 calc R
C12 C 0.8606(5) -0.0175(4) -0.2671(4) 0.0646(11) Uani 1 1 d .
H12 H 0.8841 -0.0561 -0.3414 0.078 Uiso 1 1 calc R
C13 C 0.7186(4) -0.0441(4) -0.2780(4) 0.0639(10) Uani 1 1 d .
H13 H 0.6486 -0.0993 -0.3589 0.077 Uiso 1 1 calc R
C14 C 0.6802(4) 0.0103(4) -0.1703(3) 0.0540(9) Uani 1 1 d .
H14 H 0.5845 -0.0085 -0.1780 0.065 Uiso 1 1 calc R
C15 C 0.7854(3) 0.0940(3) -0.0497(3) 0.0428(8) Uani 1 1 d .
C16 C 0.7839(3) 0.1643(3) 0.0803(3) 0.0409(7) Uani 1 1 d .
C17 C 0.6770(4) 0.1765(3) 0.1345(4) 0.0510(9) Uani 1 1 d .
H17 H 0.5817 0.1326 0.0824 0.061 Uiso 1 1 calc R
C18 C 0.7133(4) 0.2542(4) 0.2662(4) 0.0577(10) Uani 1 1 d .
H18 H 0.6422 0.2633 0.3029 0.069 Uiso 1 1 calc R
C19 C 0.8553(4) 0.3190(4) 0.3446(3) 0.0564(9) Uani 1 1 d .
H19 H 0.8775 0.3706 0.4334 0.068 Uiso 1 1 calc R
C20 C 0.9636(4) 0.3089(3) 0.2943(3) 0.0496(8) Uani 1 1 d .
H20 H 1.0585 0.3528 0.3476 0.060 Uiso 1 1 calc R
C21 C 0.9272(3) 0.2311(3) 0.1617(3) 0.0402(7) Uani 1 1 d .
C22 C 1.1261(4) 0.4277(4) -0.2539(3) 0.0539(9) Uani 1 1 d .
H22A H 1.1933 0.4463 -0.2988 0.065 Uiso 1 1 calc R
H22B H 1.1078 0.5114 -0.2139 0.065 Uiso 1 1 calc R
C23 C 0.9886(4) 0.3054(4) -0.3497(3) 0.0495(9) Uani 1 1 d .
C24 C 0.9859(4) 0.1901(4) -0.4502(3) 0.0645(10) Uani 1 1 d .
H24 H 1.0713 0.1847 -0.4599 0.077 Uiso 1 1 calc R
C25 C 0.8586(5) 0.0832(5) -0.5363(4) 0.0777(12) Uani 1 1 d .
H25 H 0.8564 0.0045 -0.6052 0.093 Uiso 1 1 calc R
C26 C 0.7360(5) 0.0920(5) -0.5211(4) 0.0838(13) Uani 1 1 d .
H26 H 0.6473 0.0191 -0.5775 0.101 Uiso 1 1 calc R
C27 C 0.7459(6) 0.2118(6) -0.4198(5) 0.1007(16) Uani 1 1 d .
H27 H 0.6611 0.2196 -0.4109 0.121 Uiso 1 1 calc R
N1 N 0.8699(4) 0.3189(4) -0.3325(4) 0.0835(11) Uani 1 1 d .
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'
Ag Ag -0.8971 1.1015 '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
C7 Ag1 C7 180.0 2_765 .
F2 P1 F2 180.0 . 2_666
F2 P1 F1 90.5(2) . .
F2 P1 F1 89.5(2) 2_666 .
F2 P1 F1 89.5(2) . 2_666
F2 P1 F1 90.5(2) 2_666 2_666
F1 P1 F1 180.0 . 2_666
F2 P1 F3 90.42(15) . 2_666
F2 P1 F3 89.58(15) 2_666 2_666
F1 P1 F3 90.03(13) . 2_666
F1 P1 F3 89.97(13) 2_666 2_666
F2 P1 F3 89.58(15) . .
F2 P1 F3 90.42(15) 2_666 .
F1 P1 F3 89.97(13) . .
F1 P1 F3 90.03(13) 2_666 .
F3 P1 F3 180.0 2_666 .
C3 C2 C1 115.7(4) . .
C1 C2 H2 122.2 . .
C3 C2 H2 122.2 . .
C2 C3 H3 118.6 . .
C4 C3 C2 122.8(4) . .
C6 C1 C2 121.2(3) . .
N2 C1 C2 132.7(3) . .
C6 C1 N2 106.1(3) . .
C4 C3 H3 118.6 . .
C5 C4 C3 121.6(4) . .
C3 C4 H4 119.2 . .
C4 C5 C6 117.0(4) . .
C5 C4 H4 119.2 . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
C1 C6 C5 121.8(3) . .
N3 C6 C5 132.1(3) . .
C7 N2 C1 111.1(3) . .
C7 N2 C22 123.7(3) . .
C1 N2 C22 125.2(3) . .
N3 C7 N2 105.4(2) . .
N3 C7 Ag1 129.4(2) . .
N2 C7 Ag1 125.2(2) . .
C1 C6 N3 106.0(3) . .
C7 N3 C6 111.3(2) . .
C6 N3 C8 122.8(2) . .
C7 N3 C8 125.8(2) . .
N3 C8 C9 112.6(3) . .
N3 C8 H8A 109.1 . .
N3 C8 H8B 109.1 . .
C9 C8 H8A 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
N4 C9 C8 112.5(3) . .
N4 C9 H9A 109.1 . .
N4 C9 H9B 109.1 . .
C10 N4 C9 126.7(3) . .
C21 N4 C10 108.9(2) . .
C21 N4 C9 124.3(3) . .
C11 C10 N4 129.7(3) . .
N4 C10 C15 108.6(3) . .
C11 C10 C15 121.7(3) . .
C12 C11 C10 117.4(3) . .
C12 C11 H11 121.3 . .
C10 C11 H11 121.3 . .
C11 C12 C13 122.0(3) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C12 C13 H13 119.8 . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.8 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C10 118.9(3) . .
C14 C15 C16 134.4(3) . .
C10 C15 C16 106.7(3) . .
C17 C16 C21 119.1(3) . .
C17 C16 C15 134.2(3) . .
C21 C16 C15 106.7(3) . .
C20 C21 C16 121.4(3) . .
N4 C21 C20 129.5(3) . .
N4 C21 C16 109.0(3) . .
C18 C17 C16 119.4(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.5(3) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C18 121.6(3) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 117.9(3) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C23 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C24 C23 C22 122.2(3) . .
N1 C23 C24 122.3(4) . .
N1 C23 C22 115.6(3) . .
N2 C22 C23 112.9(3) . .
N2 C22 H22A 109.0 . .
N2 C22 H22B 109.0 . .
C25 C24 C23 120.1(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C26 C25 C24 119.4(4) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C27 117.7(4) . .
C25 C26 H26 121.2 . .
C27 C26 H26 121.2 . .
C26 C27 H27 117.8 . .
N1 C27 C26 124.3(5) . .
N1 C27 H27 117.8 . .
C23 N1 C27 116.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F1 1.556(3) .
P1 F1 1.556(3) 2_666
P1 F2 1.551(3) .
P1 F2 1.551(3) 2_666
P1 F3 1.580(2) 2_666
P1 F3 1.580(2) .
Ag1 C7 2.084(3) 2_765
Ag1 C7 2.084(3) .
C1 C2 1.393(4) .
C2 C3 1.383(5) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C3 1.381(6) .
C4 H4 0.9300 .
C5 C4 1.357(5) .
C5 H5 0.9300 .
C6 C1 1.386(4) .
C6 C5 1.390(4) .
N2 C7 1.356(4) .
N2 C1 1.387(4) .
N3 C7 1.351(3) .
N3 C6 1.386(4) .
N3 C8 1.460(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C8 1.514(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N4 C21 1.380(4) .
N4 C10 1.388(4) .
N4 C9 1.446(4) .
C10 C11 1.384(4) .
C11 H11 0.9300 .
C12 C11 1.377(5) .
C12 H12 0.9300 .
C13 C12 1.383(5) .
C13 H13 0.9300 .
C13 C14 1.371(5) .
C14 H14 0.9300 .
C15 C14 1.391(4) .
C15 C10 1.410(4) .
C16 C15 1.442(4) .
C16 C17 1.387(4) .
C16 C21 1.408(4) .
C17 C18 1.376(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C18 1.388(5) .
C19 H19 0.9300 .
C20 C19 1.371(5) .
C20 H20 0.9300 .
C21 C20 1.386(4) .
N2 C22 1.463(4) .
N1 C23 1.325(5) .
N1 C27 1.342(6) .
C22 C23 1.497(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.362(5) .
C24 H24 0.9300 .
C25 C26 1.343(6) .
C25 C24 1.357(5) .
C25 H25 0.9300 .
C26 C27 1.368(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
