#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:50:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180358 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/27/7202789.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_7202789
loop_
_publ_author_name
'Lee, Kwang-Ming'
'Chen, Jack C. C.'
'Huang, Chao-June'
'Lin, Ivan J. B.'
_publ_section_title
;
 Rectangular architectures formed by acyclic
 diamido-metal-N-heterocyclic carbenes with skewed conformation
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              278
_journal_paper_doi               10.1039/b702032p
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C20 H21 F12 Hg N11 O2 P2'
_chemical_formula_weight         938.01
_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                80.882(3)
_cell_angle_beta                 80.403(3)
_cell_angle_gamma                86.436(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1435(16)
_cell_length_b                   11.0699(19)
_cell_length_c                   15.513(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1527.6(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15941
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    5.258
_exptl_absorpt_correction_T_max  0.9146
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0420P)²+0.4080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                6307
_reflns_number_total             7171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702032p.txt
_cod_data_source_block           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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1527.7(5)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7202789
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.706107(16) 0.821558(13) 0.727418(10) 0.03702(6) Uani 1 1 d . . .
P1 P 0.39109(13) 1.12521(11) 0.84843(8) 0.0476(3) Uani 1 1 d . . .
F1 F 1.1788(4) 0.5229(4) 0.6634(3) 0.1078(15) Uani 1 1 d . . .
O1 O 0.9702(4) 1.1725(4) 0.5439(3) 0.0770(12) Uani 1 1 d . . .
N1 N 0.5244(4) 0.5945(3) 0.7558(2) 0.0390(7) Uani 1 1 d . . .
C1 C 0.6225(4) 0.6667(4) 0.6977(3) 0.0384(8) Uani 1 1 d . . .
P2 P 1.02545(14) 0.51486(12) 0.72739(8) 0.0522(3) Uani 1 1 d . . .
F2 F 1.0914(5) 0.5661(4) 0.8008(3) 0.1172(15) Uani 1 1 d . . .
O2 O 0.5378(3) 0.6826(3) 0.4705(2) 0.0564(8) Uani 1 1 d . . .
N2 N 0.6500(4) 0.6150(3) 0.6244(2) 0.0420(8) Uani 1 1 d . . .
C2 C 0.4925(5) 0.4963(4) 0.7172(3) 0.0508(11) Uani 1 1 d . . .
H2 H 0.4289 0.4336 0.7430 0.061 Uiso 1 1 calc R . .
F3 F 1.0680(5) 0.3788(3) 0.7658(3) 0.0966(12) Uani 1 1 d . . .
N3 N 0.5010(4) 0.7240(3) 0.8612(2) 0.0471(8) Uani 1 1 d . . .
C3 C 0.5707(6) 0.5093(4) 0.6359(3) 0.0537(11) Uani 1 1 d . . .
H3 H 0.5719 0.4570 0.5944 0.064 Uiso 1 1 calc R . .
F4 F 0.9825(4) 0.6523(3) 0.6837(3) 0.0775(10) Uani 1 1 d . . .
N4 N 0.3256(5) 0.5631(4) 0.9830(3) 0.0667(12) Uani 1 1 d . . .
C4 C 0.4656(4) 0.6190(4) 0.8426(3) 0.0384(8) Uani 1 1 d . . .
F5 F 0.8680(4) 0.5085(4) 0.7864(3) 0.1081(14) Uani 1 1 d . . .
N5 N 0.7500(5) 0.7653(5) 0.3997(3) 0.0701(13) Uani 1 1 d . . .
H5A H 0.7133 0.7919 0.3524 0.084 Uiso 1 1 calc R . .
H5B H 0.8409 0.7783 0.4020 0.084 Uiso 1 1 calc R . .
C5 C 0.4482(6) 0.7486(5) 0.9425(3) 0.0549(11) Uani 1 1 d . . .
H5 H 0.4706 0.8218 0.9587 0.066 Uiso 1 1 calc R . .
F6 F 0.9547(5) 0.4645(4) 0.6542(3) 0.1003(13) Uani 1 1 d . . .
N6 N 0.8669(4) 0.9911(3) 0.8120(2) 0.0371(7) Uani 1 1 d . . .
C6 C 0.3611(6) 0.6671(5) 1.0027(3) 0.0564(12) Uani 1 1 d . . .
H6 H 0.3265 0.6865 1.0589 0.068 Uiso 1 1 calc R . .
F7 F 0.4363(7) 1.0036(4) 0.8087(3) 0.1274(18) Uani 1 1 d . . .
N7 N 0.7883(4) 1.0947(3) 0.6992(2) 0.0424(8) Uani 1 1 d . . .
C7 C 0.3777(6) 0.5373(5) 0.9031(3) 0.0568(12) Uani 1 1 d . . .
H7 H 0.3551 0.4638 0.8874 0.068 Uiso 1 1 calc R . .
F8 F 0.2338(4) 1.1280(5) 0.8189(3) 0.1151(15) Uani 1 1 d . . .
N8 N 0.8311(4) 0.7886(3) 0.8767(2) 0.0443(8) Uani 1 1 d . . .
C8 C 0.7505(5) 0.6615(5) 0.5443(3) 0.0490(10) Uani 1 1 d . . .
H8A H 0.8223 0.5972 0.5286 0.059 Uiso 1 1 calc R . .
H8B H 0.8041 0.7287 0.5556 0.059 Uiso 1 1 calc R . .
F9 F 0.5466(4) 1.1181(7) 0.8747(3) 0.147(2) Uani 1 1 d . . .
N9 N 1.0294(5) 0.8044(4) 0.9917(3) 0.0561(10) Uani 1 1 d . . .
C9 C 0.6679(5) 0.7053(4) 0.4679(3) 0.0446(9) Uani 1 1 d . . .
F10 F 0.3499(6) 1.2496(4) 0.8829(3) 0.1229(17) Uani 1 1 d . . .
N10 N 0.7772(5) 1.2693(4) 0.4855(3) 0.0657(12) Uani 1 1 d . . .
H10A H 0.8333 1.3084 0.4411 0.079 Uiso 1 1 calc R . .
H10B H 0.6824 1.2798 0.4906 0.079 Uiso 1 1 calc R . .
N11 N 0.5281(7) 1.0848(6) 0.3947(4) 0.0898(16) Uani 1 1 d . . .
C10 C 0.7972(4) 0.9806(4) 0.7429(2) 0.0370(8) Uani 1 1 d . . .
F11 F 0.3240(5) 1.0561(4) 0.9414(3) 0.1077(14) Uani 1 1 d . . .
C11 C 0.9002(5) 1.1118(4) 0.8101(3) 0.0456(10) Uani 1 1 d . . .
H11 H 0.9474 1.1427 0.8502 0.055 Uiso 1 1 calc R . .
F12 F 0.4508(5) 1.1957(4) 0.7533(2) 0.1030(13) Uani 1 1 d . . .
C12 C 0.8508(5) 1.1752(4) 0.7390(3) 0.0508(11) Uani 1 1 d . . .
H12 H 0.8579 1.2589 0.7202 0.061 Uiso 1 1 calc R . .
C13 C 0.9016(4) 0.8893(4) 0.8754(2) 0.0360(8) Uani 1 1 d . . .
C14 C 0.8603(5) 0.6941(4) 0.9366(3) 0.0500(11) Uani 1 1 d . . .
H14 H 0.8156 0.6201 0.9393 0.060 Uiso 1 1 calc R . .
C15 C 0.9561(6) 0.7044(5) 0.9949(3) 0.0548(11) Uani 1 1 d . . .
H15 H 0.9696 0.6381 1.0382 0.066 Uiso 1 1 calc R . .
C16 C 1.0043(5) 0.8980(4) 0.9300(3) 0.0484(10) Uani 1 1 d . . .
H16 H 1.0559 0.9695 0.9237 0.058 Uiso 1 1 calc R . .
C17 C 0.7235(5) 1.1312(4) 0.6186(3) 0.0498(11) Uani 1 1 d . . .
H17A H 0.6386 1.1866 0.6303 0.060 Uiso 1 1 calc R . .
H17B H 0.6894 1.0595 0.6002 0.060 Uiso 1 1 calc R . .
C18 C 0.8365(5) 1.1937(4) 0.5453(3) 0.0503(11) Uani 1 1 d . . .
C19 C 0.6472(8) 1.0886(6) 0.3608(5) 0.0840(18) Uani 1 1 d . . .
C20 C 0.7997(9) 1.0906(10) 0.3165(7) 0.142(4) Uani 1 1 d . . .
H20B H 0.8631 1.0498 0.3564 0.212 Uiso 1 1 calc R . .
H20C H 0.8282 1.1739 0.2980 0.212 Uiso 1 1 calc R . .
H20A H 0.8089 1.0494 0.2658 0.212 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'
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'
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'
Hg Hg -2.3894 9.2266 '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
C10 Hg1 C1 173.95(14) . . ?
C10 Hg1 N3 116.55(13) . . ?
C1 Hg1 N3 69.18(14) . . ?
F9 P1 F10 92.9(3) . . ?
F9 P1 F11 91.3(3) . . ?
F10 P1 F11 89.6(3) . . ?
F9 P1 F7 87.0(3) . . ?
F10 P1 F7 176.9(3) . . ?
F11 P1 F7 93.5(3) . . ?
F9 P1 F8 177.5(3) . . ?
F10 P1 F8 89.5(3) . . ?
F11 P1 F8 89.3(3) . . ?
F7 P1 F8 90.5(3) . . ?
F9 P1 F12 91.5(3) . . ?
F10 P1 F12 90.2(2) . . ?
F11 P1 F12 177.1(3) . . ?
F7 P1 F12 86.8(3) . . ?
F8 P1 F12 87.8(3) . . ?
C1 N1 C2 109.5(4) . . ?
C1 N1 C4 123.8(3) . . ?
C2 N1 C4 126.7(3) . . ?
N2 C1 N1 106.2(3) . . ?
N2 C1 Hg1 130.5(3) . . ?
N1 C1 Hg1 123.3(3) . . ?
F2 P2 F5 90.7(3) . . ?
F2 P2 F1 92.1(3) . . ?
F5 P2 F1 176.7(3) . . ?
F2 P2 F3 91.6(2) . . ?
F5 P2 F3 92.0(2) . . ?
F1 P2 F3 89.7(2) . . ?
F2 P2 F6 178.5(3) . . ?
F5 P2 F6 88.0(3) . . ?
F1 P2 F6 89.2(3) . . ?
F3 P2 F6 89.1(2) . . ?
F2 P2 F4 90.7(2) . . ?
F5 P2 F4 89.2(2) . . ?
F1 P2 F4 89.0(2) . . ?
F3 P2 F4 177.4(2) . . ?
F6 P2 F4 88.6(2) . . ?
C1 N2 C3 109.9(4) . . ?
C1 N2 C8 125.1(4) . . ?
C3 N2 C8 124.9(4) . . ?
C3 C2 N1 106.7(4) . . ?
C4 N3 C5 116.5(4) . . ?
C4 N3 Hg1 107.6(3) . . ?
C5 N3 Hg1 135.0(3) . . ?
C2 C3 N2 107.6(4) . . ?
C6 N4 C7 117.8(4) . . ?
N3 C4 C7 122.4(4) . . ?
N3 C4 N1 115.4(3) . . ?
C7 C4 N1 122.2(4) . . ?
N3 C5 C6 121.0(5) . . ?
C10 N6 C11 110.3(3) . . ?
C10 N6 C13 123.4(3) . . ?
C11 N6 C13 126.3(3) . . ?
N4 C6 C5 121.8(5) . . ?
C10 N7 C12 111.0(4) . . ?
C10 N7 C17 125.9(4) . . ?
C12 N7 C17 123.1(4) . . ?
N4 C7 C4 120.5(4) . . ?
C13 N8 C14 116.0(4) . . ?
N2 C8 C9 111.7(3) . . ?
C15 N9 C16 116.7(4) . . ?
O2 C9 N5 124.5(4) . . ?
O2 C9 C8 122.2(4) . . ?
N5 C9 C8 113.4(4) . . ?
N7 C10 N6 104.9(3) . . ?
N7 C10 Hg1 131.0(3) . . ?
N6 C10 Hg1 123.6(3) . . ?
C12 C11 N6 106.2(4) . . ?
C11 C12 N7 107.7(4) . . ?
N8 C13 C16 123.4(4) . . ?
N8 C13 N6 115.5(3) . . ?
C16 C13 N6 121.1(4) . . ?
N8 C14 C15 120.9(4) . . ?
N9 C15 C14 122.7(4) . . ?
N9 C16 C13 120.1(4) . . ?
N7 C17 C18 110.6(3) . . ?
O1 C18 N10 125.0(4) . . ?
O1 C18 C17 121.4(4) . . ?
N10 C18 C17 113.7(4) . . ?
N11 C19 C20 178.5(8) . . ?
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
Hg1 C10 2.058(4) . ?
Hg1 C1 2.066(4) . ?
Hg1 N3 2.689(3) . ?
P1 F9 1.537(4) . ?
P1 F10 1.558(4) . ?
P1 F11 1.567(4) . ?
P1 F7 1.572(4) . ?
P1 F8 1.577(4) . ?
P1 F12 1.583(4) . ?
F1 P2 1.576(4) . ?
O1 C18 1.228(6) . ?
N1 C1 1.359(5) . ?
N1 C2 1.390(5) . ?
N1 C4 1.425(5) . ?
C1 N2 1.334(5) . ?
P2 F2 1.568(4) . ?
P2 F5 1.571(4) . ?
P2 F3 1.579(4) . ?
P2 F6 1.585(4) . ?
P2 F4 1.618(3) . ?
O2 C9 1.224(5) . ?
N2 C3 1.386(6) . ?
N2 C8 1.458(5) . ?
C2 C3 1.333(7) . ?
N3 C4 1.313(5) . ?
N3 C5 1.337(6) . ?
N4 C6 1.310(7) . ?
N4 C7 1.320(6) . ?
C4 C7 1.384(6) . ?
N5 C9 1.303(6) . ?
C5 C6 1.375(6) . ?
N6 C10 1.358(5) . ?
N6 C11 1.383(5) . ?
N6 C13 1.431(5) . ?
N7 C10 1.340(5) . ?
N7 C12 1.362(5) . ?
N7 C17 1.461(5) . ?
N8 C13 1.318(5) . ?
N8 C14 1.331(6) . ?
C8 C9 1.510(6) . ?
N9 C15 1.319(6) . ?
N9 C16 1.331(6) . ?
N10 C18 1.311(6) . ?
N11 C19 1.128(8) . ?
C11 C12 1.340(6) . ?
C13 C16 1.383(6) . ?
C14 C15 1.381(7) . ?
C17 C18 1.512(6) . ?
C19 C20 1.448(10) . ?
