#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002036.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_7002036
loop_
_publ_author_name
'Deißler, Christine'
'Rominger, Frank'
'Kunz, Doris'
_publ_section_title
;
 Controlling the coordination modes of a new and highly flexible ligand
 bearing two N-heterocyclic carbene moieties at a bipyridine backbone
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7152
_journal_paper_doi               10.1039/b907041a
_journal_year                    2009
_chemical_formula_sum            'C20 H19 Ag B F4 N7'
_chemical_formula_weight         552.10
_chemical_name_common            '12 in manuscript'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.6380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7785(3)
_cell_length_b                   25.2891(6)
_cell_length_c                   6.9458(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2161.50(10)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart CCD'
_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  0.1793
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            22162
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+3.0173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                3200
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907041a.txt
_cod_data_source_block           cd17
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002036
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.30546(4) 0.241040(19) 0.02808(7) 0.02953(17) Uani 1 1 d . . .
C1 C 0.5928(6) 0.1020(3) 0.2409(9) 0.0375(16) Uani 1 1 d . . .
H1 H 0.6694 0.1000 0.2949 0.045 Uiso 1 1 calc R . .
C2 C 0.5303(7) 0.0571(3) 0.1884(10) 0.048(2) Uani 1 1 d . . .
H2 H 0.5646 0.0235 0.2082 0.057 Uiso 1 1 calc R . .
C3 C 0.4201(7) 0.0598(3) 0.1083(9) 0.0431(18) Uani 1 1 d . . .
H3 H 0.3769 0.0289 0.0719 0.052 Uiso 1 1 calc R . .
C4 C 0.3755(6) 0.1097(2) 0.0834(8) 0.0294(14) Uani 1 1 d . . .
N5 N 0.4319(5) 0.1534(2) 0.1325(7) 0.0311(12) Uani 1 1 d . . .
N7 N 0.5255(4) 0.2434(2) 0.1931(7) 0.0280(11) Uani 1 1 d . . .
C8 C 0.5600(5) 0.2927(3) 0.2376(8) 0.0278(14) Uani 1 1 d . . .
C9 C 0.6645(5) 0.3048(3) 0.3503(8) 0.0329(15) Uani 1 1 d . . .
H9 H 0.6877 0.3404 0.3775 0.039 Uiso 1 1 calc R . .
C10 C 0.7334(6) 0.2627(3) 0.4211(9) 0.0392(16) Uani 1 1 d . . .
H10 H 0.8059 0.2694 0.4973 0.047 Uiso 1 1 calc R . .
C11 C 0.6983(6) 0.2111(3) 0.3827(9) 0.0378(17) Uani 1 1 d . . .
H11 H 0.7449 0.1822 0.4341 0.045 Uiso 1 1 calc R . .
C14 C 0.5920(5) 0.2028(3) 0.2658(8) 0.0284(14) Uani 1 1 d . . .
C15 C 0.5389(5) 0.1505(3) 0.2116(8) 0.0302(14) Uani 1 1 d . . .
C21 C 0.2154(5) 0.1682(3) -0.0386(8) 0.0293(14) Uani 1 1 d . . .
N22 N 0.2605(5) 0.1190(2) -0.0017(7) 0.0322(12) Uani 1 1 d . . .
C23 C 0.1817(7) 0.0805(3) -0.0509(10) 0.0440(19) Uani 1 1 d . . .
H23 H 0.1927 0.0434 -0.0385 0.053 Uiso 1 1 calc R . .
C24 C 0.0867(7) 0.1054(3) -0.1194(10) 0.048(2) Uani 1 1 d . . .
H24 H 0.0171 0.0895 -0.1648 0.058 Uiso 1 1 calc R . .
N25 N 0.1102(5) 0.1595(2) -0.1113(7) 0.0349(13) Uani 1 1 d . . .
C26 C 0.0292(6) 0.2003(4) -0.1760(11) 0.053(2) Uani 1 1 d . . .
H26A H -0.0152 0.2028 -0.0812 0.079 Uiso 1 1 calc R . .
H26B H -0.0174 0.1915 -0.3089 0.079 Uiso 1 1 calc R . .
H26C H 0.0651 0.2342 -0.1817 0.079 Uiso 1 1 calc R . .
C31 C 0.3707(5) 0.3186(3) 0.0806(8) 0.0291(14) Uani 1 1 d . . .
N32 N 0.4795(4) 0.33110(19) 0.1618(7) 0.0282(12) Uani 1 1 d . . .
C33 C 0.4940(6) 0.3857(3) 0.1644(9) 0.0358(16) Uani 1 1 d . . .
H33 H 0.5608 0.4040 0.2130 0.043 Uiso 1 1 calc R . .
C34 C 0.3963(7) 0.4076(3) 0.0858(10) 0.0410(17) Uani 1 1 d . . .
H34 H 0.3806 0.4442 0.0675 0.049 Uiso 1 1 calc R . .
N35 N 0.3228(5) 0.3662(2) 0.0365(7) 0.0306(12) Uani 1 1 d . . .
C36 C 0.2051(6) 0.3732(3) -0.0507(10) 0.0410(17) Uani 1 1 d . . .
H36A H 0.1739 0.3405 -0.1180 0.061 Uiso 1 1 calc R . .
H36B H 0.1924 0.4022 -0.1477 0.061 Uiso 1 1 calc R . .
H36C H 0.1705 0.3815 0.0557 0.061 Uiso 1 1 calc R . .
N60 N 0.0649(7) -0.1617(4) -0.2593(12) 0.073(2) Uani 1 1 d . . .
C60 C 0.0678(6) -0.1169(4) -0.2737(11) 0.050(2) Uani 1 1 d . . .
C61 C 0.0701(8) -0.0593(4) -0.2987(13) 0.067(3) Uani 1 1 d . . .
H61A H 0.0625 -0.0509 -0.4395 0.100 Uiso 1 1 calc R . .
H61B H 0.1392 -0.0453 -0.2166 0.100 Uiso 1 1 calc R . .
H61C H 0.0099 -0.0433 -0.2567 0.100 Uiso 1 1 calc R . .
B1 B -0.2095(7) 0.0453(3) -0.2825(12) 0.0412(19) Uani 1 1 d . . .
F1 F -0.1140(4) 0.02065(18) -0.1896(7) 0.0575(12) Uani 1 1 d . . .
F2 F -0.1899(4) 0.09567(16) -0.3406(6) 0.0528(11) Uani 1 1 d . . .
F3 F -0.2723(4) 0.0489(2) -0.1474(8) 0.0759(16) Uani 1 1 d . . .
F4 F -0.2638(5) 0.0163(2) -0.4469(8) 0.093(2) 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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
C31 Ag1 C21 171.3(3) . . ?
C2 C1 C15 117.2(7) . . ?
C3 C2 C1 121.7(7) . . ?
C2 C3 C4 116.3(7) . . ?
N5 C4 C3 124.0(7) . . ?
N5 C4 N22 113.3(5) . . ?
C3 C4 N22 122.7(6) . . ?
C4 N5 C15 119.4(6) . . ?
C8 N7 C14 119.5(6) . . ?
N7 C8 C9 123.1(6) . . ?
N7 C8 N32 113.3(5) . . ?
C9 C8 N32 123.6(6) . . ?
C10 C9 C8 117.0(6) . . ?
C9 C10 C11 121.0(6) . . ?
C10 C11 C14 117.8(6) . . ?
N7 C14 C11 121.5(6) . . ?
N7 C14 C15 112.7(6) . . ?
C11 C14 C15 125.8(6) . . ?
N5 C15 C1 121.5(6) . . ?
N5 C15 C14 113.7(5) . . ?
C1 C15 C14 124.9(6) . . ?
N25 C21 N22 104.7(5) . . ?
N25 C21 Ag1 130.9(5) . . ?
N22 C21 Ag1 124.4(5) . . ?
C21 N22 C23 110.7(6) . . ?
C21 N22 C4 123.7(5) . . ?
C23 N22 C4 125.6(6) . . ?
C24 C23 N22 106.8(7) . . ?
C23 C24 N25 106.4(7) . . ?
C21 N25 C24 111.4(6) . . ?
C21 N25 C26 124.7(6) . . ?
C24 N25 C26 123.9(6) . . ?
N35 C31 N32 103.4(5) . . ?
N35 C31 Ag1 130.7(5) . . ?
N32 C31 Ag1 125.8(4) . . ?
C31 N32 C33 110.3(5) . . ?
C31 N32 C8 123.0(5) . . ?
C33 N32 C8 126.6(6) . . ?
C34 C33 N32 107.4(6) . . ?
C33 C34 N35 106.5(6) . . ?
C31 N35 C34 112.4(6) . . ?
C31 N35 C36 123.5(6) . . ?
C34 N35 C36 124.1(6) . . ?
N60 C60 C61 178.2(9) . . ?
F1 B1 F4 109.6(7) . . ?
F1 B1 F2 110.4(7) . . ?
F4 B1 F2 109.8(6) . . ?
F1 B1 F3 108.3(6) . . ?
F4 B1 F3 109.9(7) . . ?
F2 B1 F3 108.6(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 C31 2.124(6) . ?
Ag1 C21 2.154(6) . ?
C1 C2 1.380(11) . ?
C1 C15 1.394(9) . ?
C2 C3 1.369(11) . ?
C3 C4 1.376(9) . ?
C4 N5 1.314(8) . ?
C4 N22 1.447(9) . ?
N5 C15 1.332(8) . ?
N7 C8 1.330(8) . ?
N7 C14 1.342(8) . ?
C8 C9 1.388(9) . ?
C8 N32 1.410(8) . ?
C9 C10 1.384(10) . ?
C10 C11 1.384(10) . ?
C11 C14 1.398(9) . ?
C14 C15 1.489(9) . ?
C21 N25 1.321(8) . ?
C21 N22 1.367(8) . ?
N22 C23 1.375(9) . ?
C23 C24 1.336(11) . ?
C24 N25 1.397(9) . ?
N25 C26 1.445(10) . ?
C31 N35 1.348(8) . ?
C31 N32 1.388(8) . ?
N32 C33 1.392(8) . ?
C33 C34 1.339(10) . ?
C34 N35 1.386(9) . ?
N35 C36 1.473(9) . ?
N60 C60 1.139(11) . ?
C60 C61 1.468(13) . ?
B1 F1 1.367(10) . ?
B1 F4 1.376(10) . ?
B1 F2 1.380(9) . ?
B1 F3 1.392(10) . ?
