#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:58:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180242 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/28/7112845.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_7112845
loop_
_publ_author_name
'Wang, Dehui'
'Zhang, Bingguang'
'He, Cheng'
'Wu, Pengyan'
'Duan, Chunying'
_publ_section_title
;
 A new chiral N-heterocyclic carbene silver(I) cylinder: synthesis,
 crystal structure and catalytic properties.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4728
_journal_page_last               4730
_journal_paper_doi               10.1039/c000793e
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C47 H62 B3 F12 N7 O'
_chemical_formula_weight         1001.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.0096(4)
_cell_length_b                   17.0096(4)
_cell_length_c                   11.8953(7)
_cell_measurement_reflns_used    2.20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      3455
_cell_measurement_theta_min      21.35
_cell_volume                     2980.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3428
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0784
_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)+(0.1840P)²+0.3744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                2736
_reflns_number_total             3428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000793e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)
_cod_database_code               7112845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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
N2 N -0.6307(2) -0.7500(2) -0.9366(3) 0.0447(7) Uani 1 1 d .
N1 N -0.6487(2) -0.8871(2) -0.9261(3) 0.0458(7) Uani 1 1 d .
C14 C -0.5634(2) -0.5876(2) -0.9799(4) 0.0426(8) Uani 1 1 d .
C13 C -0.6502(2) -0.6800(2) -0.9769(4) 0.0482(8) Uani 1 1 d .
H13A H -0.6941 -0.6771 -0.9276 0.058 Uiso 1 1 calc R
H13B H -0.6762 -0.6956 -1.0517 0.058 Uiso 1 1 calc R
C12 C -0.6113(3) -0.7610(3) -0.8179(3) 0.0468(9) Uani 1 1 d .
H12A H -0.6686 -0.7860 -0.7763 0.056 Uiso 1 1 calc R
C11 C -0.5889(3) -0.8360(2) -0.8305(3) 0.0434(8) Uani 1 1 d .
H11A H -0.5259 -0.8084 -0.8565 0.052 Uiso 1 1 calc R
C10 C -0.5770(2) -0.9776(2) -0.9748(3) 0.0419(8) Uani 1 1 d .
C9 C -0.5638(3) -1.0366(2) -0.9079(3) 0.0482(9) Uani 1 1 d .
H9A H -0.6100 -1.0768 -0.8606 0.058 Uiso 1 1 calc R
C8 C -0.6614(2) -0.8289(2) -0.9857(4) 0.0434(8) Uani 1 1 d .
H8A H -0.6894 -0.8427 -1.0557 0.052 Uiso 1 1 calc R
C7 C -0.6646(2) -0.9750(2) -0.9673(4) 0.0493(9) Uani 1 1 d .
H7A H -0.6926 -0.9865 -1.0411 0.059 Uiso 1 1 calc R
H7B H -0.7063 -1.0226 -0.9171 0.059 Uiso 1 1 calc R
C6 C -0.4927(3) -0.5731(3) -1.0489(3) 0.0502(9) Uani 1 1 d .
H6A H -0.4993 -0.6191 -1.0972 0.060 Uiso 1 1 calc R
C5 C -0.5545(3) -0.5180(3) -0.9110(3) 0.0462(9) Uani 1 1 d .
H5A H -0.6031 -0.5259 -0.8668 0.055 Uiso 1 1 calc R
C4 C -0.5364(4) -0.7223(3) -0.6362(4) 0.0606(12) Uani 1 1 d .
H4A H -0.5918 -0.7387 -0.5953 0.073 Uiso 1 1 calc R
H4B H -0.4862 -0.6757 -0.5932 0.073 Uiso 1 1 calc R
C3 C -0.5401(3) -0.6829(3) -0.7501(4) 0.0541(10) Uani 1 1 d .
H3A H -0.5565 -0.6362 -0.7409 0.065 Uiso 1 1 calc R
H3B H -0.4816 -0.6565 -0.7874 0.065 Uiso 1 1 calc R
C2 C -0.5084(3) -0.9204(3) -1.0481(3) 0.0502(9) Uani 1 1 d .
H2A H -0.5175 -0.8828 -1.0966 0.060 Uiso 1 1 calc R
C1 C -0.5247(4) -0.8066(3) -0.6447(4) 0.0619(11) Uani 1 1 d .
H1A H -0.4647 -0.7880 -0.6737 0.074 Uiso 1 1 calc R
H1B H -0.5288 -0.8311 -0.5699 0.074 Uiso 1 1 calc R
C15 C -0.5950(3) -0.8807(3) -0.7196(4) 0.0588(11) Uani 1 1 d .
H15A H -0.5816 -0.9296 -0.7285 0.071 Uiso 1 1 calc R
H15B H -0.6553 -0.9054 -0.6878 0.071 Uiso 1 1 calc R
F4 F -0.6589(3) -0.9016(3) -0.2343(3) 0.1040(12) Uani 1 1 d .
F3 F -0.6165(4) -0.8132(3) -0.3860(3) 0.1292(17) Uani 1 1 d .
F2 F -0.6632(5) -0.7726(4) -0.2356(3) 0.144(2) Uani 1 1 d .
B1 B -0.6180(6) -0.8141(5) -0.2730(5) 0.0761(18) Uani 1 1 d .
F1 F -0.5341(5) -0.7687(4) -0.2262(7) 0.180(3) Uani 1 1 d .
C21 C -0.3333 -0.6667 -0.996(8) 0.22(5) Uani 1 3 d S
C20 C -0.3333 -0.6667 -1.117(3) 0.165(13) Uani 1 3 d S
N10 N -0.3333 -0.6667 -0.905(5) 0.19(2) Uani 1 3 d S
O1W O -0.3333 -0.6667 -0.411(4) 0.34(2) Uani 1 3 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C8 N2 C13 123.4(3) . .
C8 N2 C12 107.1(3) . .
C13 N2 C12 124.7(3) . .
C8 N1 C7 124.7(4) . .
C8 N1 C11 107.0(3) . .
C7 N1 C11 125.4(3) . .
C6 C14 C5 119.3(3) . .
C6 C14 C13 120.6(3) . .
C5 C14 C13 120.1(4) . .
N2 C13 C14 110.4(3) . .
N2 C12 C3 121.9(3) . .
N2 C12 C11 100.3(3) . .
C3 C12 C11 111.5(3) . .
N1 C11 C15 121.6(3) . .
N1 C11 C12 100.6(3) . .
C15 C11 C12 111.0(3) . .
C9 C10 C2 118.9(3) . .
C9 C10 C7 120.4(4) . .
C2 C10 C7 120.7(3) . .
C10 C9 C5 120.6(3) . 2_445
N2 C8 N1 113.5(4) . .
N1 C7 C10 111.5(3) . .
C14 C6 C2 121.2(4) . 3_545
C14 C5 C9 119.9(3) . 3_545
C3 C4 C1 113.7(3) . .
C12 C3 C4 106.2(3) . .
C6 C2 C10 120.0(3) 2_445 .
C15 C1 C4 113.4(4) . .
C11 C15 C1 105.6(3) . .
F3 B1 F2 109.7(5) . .
F3 B1 F1 113.2(7) . .
F2 B1 F1 106.2(6) . .
F3 B1 F4 110.1(5) . .
F2 B1 F4 110.1(6) . .
F1 B1 F4 107.3(5) . .
N10 C21 C20 180.00(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2 C8 1.310(5) .
N2 C13 1.466(5) .
N2 C12 1.484(5) .
N1 C8 1.320(5) .
N1 C7 1.463(5) .
N1 C11 1.483(5) .
C14 C6 1.372(6) .
C14 C5 1.386(5) .
C14 C13 1.526(5) .
C12 C3 1.507(6) .
C12 C11 1.510(5) .
C11 C15 1.500(5) .
C10 C9 1.385(5) .
C10 C2 1.390(6) .
C10 C7 1.515(5) .
C9 C5 1.390(6) 2_445
C6 C2 1.380(6) 3_545
C5 C9 1.390(6) 3_545
C4 C3 1.528(6) .
C4 C1 1.545(6) .
C2 C6 1.380(6) 2_445
C1 C15 1.519(7) .
F4 B1 1.370(8) .
F3 B1 1.345(8) .
F2 B1 1.352(7) .
B1 F1 1.356(10) .
C21 N10 1.09(11) .
C21 C20 1.43(7) .
