#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:35:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180228 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/14/7111423.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111423
loop_
_publ_author_name
'Hu, Xile'
'Castro-Rodriguez, Ingrid'
'Meyer, Karsten'
_publ_section_title
;
 Synthesis and characterization of electron-rich nickel tris-carbene
 complexes
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2164
_journal_page_last               2165
_journal_paper_doi               10.1039/b409241d
_journal_year                    2004
_chemical_formula_sum            'C27 H45 N7 Ni'
_chemical_formula_weight         526.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0195(3)
_cell_length_b                   14.0195(3)
_cell_length_c                   14.0195(3)
_cell_measurement_reflns_used    7062
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.52
_cell_volume                     2755.48(10)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Smart'
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17469
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Deep Red'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0225
_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)+(0.0386P)²+0.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                2096
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b409241dsup1.cif
_cod_data_source_block           xile32
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-Scan'
changed to 'multi-scan' 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_sg_symbol_H-M      P2(1)3
_cod_database_code               7111423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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
Ni1 Ni 0.311583(10) 0.188417(10) 0.811583(10) 0.01367(8) Uani 1 3 d S
N1 N 0.44348(8) 0.05652(8) 0.94348(8) 0.0203(4) Uani 1 3 d S
N2 N 0.29371(7) 0.20979(8) 1.01406(7) 0.0171(2) Uani 1 1 d .
N3 N 0.28584(7) 0.35149(8) 0.95454(8) 0.0170(2) Uani 1 1 d .
C1 C 0.39349(10) 0.06328(10) 1.03397(9) 0.0225(3) Uani 1 1 d .
C2 C 0.29360(9) 0.10682(9) 1.02736(9) 0.0192(3) Uani 1 1 d .
C3 C 0.29064(8) 0.25592(9) 0.92652(9) 0.0152(2) Uani 1 1 d .
C4 C 0.29649(9) 0.27275(10) 1.09019(9) 0.0200(3) Uani 1 1 d .
C5 C 0.29166(9) 0.36132(10) 1.05318(9) 0.0203(3) Uani 1 1 d .
C6 C 0.29384(9) 0.43329(9) 0.88758(9) 0.0187(2) Uani 1 1 d .
C7 C 0.26164(11) 0.52496(10) 0.93688(12) 0.0276(3) Uani 1 1 d .
C8 C 0.39810(10) 0.44243(10) 0.85567(11) 0.0245(3) Uani 1 1 d .
C9 C 0.23004(11) 0.41502(10) 0.80178(11) 0.0261(3) Uani 1 1 d .
H1A H 0.3837(13) -0.0036(13) 1.0613(14) 0.031(5) Uiso 1 1 d .
H1B H 0.4280(11) 0.0984(11) 1.0762(11) 0.012(3) Uiso 1 1 d .
H2A H 0.2595(11) 0.0808(11) 0.9752(11) 0.011(3) Uiso 1 1 d .
H2B H 0.2615(12) 0.0945(12) 1.0866(13) 0.019(4) Uiso 1 1 d .
H4 H 0.3000(12) 0.2486(11) 1.1519(12) 0.019(4) Uiso 1 1 d .
H5 H 0.2909(13) 0.4210(14) 1.0809(14) 0.035(5) Uiso 1 1 d .
H7A H 0.3076(15) 0.5442(14) 0.9911(14) 0.035(5) Uiso 1 1 d .
H7B H 0.2628(12) 0.5729(13) 0.8893(13) 0.024(4) Uiso 1 1 d .
H7C H 0.2009(14) 0.5205(12) 0.9618(13) 0.029(4) Uiso 1 1 d .
H8A H 0.4134(12) 0.3852(12) 0.8225(12) 0.020(4) Uiso 1 1 d .
H8B H 0.4379(13) 0.4528(13) 0.9082(14) 0.029(5) Uiso 1 1 d .
H8C H 0.4070(13) 0.4973(13) 0.8095(15) 0.032(4) Uiso 1 1 d .
H9A H 0.2368(14) 0.4637(15) 0.7614(15) 0.037(5) Uiso 1 1 d .
H9B H 0.2510(13) 0.3600(13) 0.7709(12) 0.022(4) Uiso 1 1 d .
H9C H 0.1637(13) 0.4107(12) 0.8209(13) 0.026(4) Uiso 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'
Ni Ni 0.3393 1.1124 '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
C3 Ni1 C3 118.731(14) . 12_565
C3 Ni1 C3 118.732(15) . 6_456
C3 Ni1 C3 118.734(15) 12_565 6_456
C1 N1 C1 116.55(5) . 12_565
C1 N1 C1 116.55(5) . 6_456
C1 N1 C1 116.55(5) 12_565 6_456
C4 N2 C3 112.65(11) . .
C4 N2 C2 122.22(11) . .
C3 N2 C2 125.13(11) . .
C5 N3 C3 111.79(11) . .
C5 N3 C6 123.13(11) . .
C3 N3 C6 123.95(10) . .
N1 C1 C2 114.51(12) . .
N1 C1 H1A 109.4(11) . .
C2 C1 H1A 105.4(11) . .
N1 C1 H1B 110.3(10) . .
C2 C1 H1B 108.1(10) . .
H1A C1 H1B 108.9(15) . .
N2 C2 C1 113.72(11) . .
N2 C2 H2A 106.5(9) . .
C1 C2 H2A 110.7(9) . .
N2 C2 H2B 106.9(10) . .
C1 C2 H2B 107.7(10) . .
H2A C2 H2B 111.3(13) . .
N2 C3 N3 101.52(10) . .
N2 C3 Ni1 121.02(9) . .
N3 C3 Ni1 136.58(9) . .
C5 C4 N2 106.80(11) . .
C5 C4 H4 134.1(10) . .
N2 C4 H4 119.1(10) . .
C4 C5 N3 107.11(11) . .
C4 C5 H5 132.4(12) . .
N3 C5 H5 120.5(12) . .
N3 C6 C9 108.98(10) . .
N3 C6 C7 109.94(10) . .
C9 C6 C7 109.02(12) . .
N3 C6 C8 108.69(10) . .
C9 C6 C8 110.12(12) . .
C7 C6 C8 110.08(11) . .
C6 C7 H7A 111.6(11) . .
C6 C7 H7B 105.9(11) . .
H7A C7 H7B 108.8(15) . .
C6 C7 H7C 112.8(11) . .
H7A C7 H7C 108.4(15) . .
H7B C7 H7C 109.3(15) . .
C6 C8 H8A 106.7(10) . .
C6 C8 H8B 110.6(12) . .
H8A C8 H8B 112.4(14) . .
C6 C8 H8C 111.5(10) . .
H8A C8 H8C 107.4(14) . .
H8B C8 H8C 108.1(16) . .
C6 C9 H9A 108.1(13) . .
C6 C9 H9B 108.8(11) . .
H9A C9 H9B 107.7(16) . .
C6 C9 H9C 110.9(11) . .
H9A C9 H9C 109.0(16) . .
H9B C9 H9C 112.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C3 1.8917(12) .
Ni1 C3 1.8917(12) 12_565
Ni1 C3 1.8918(12) 6_456
N1 C1 1.4524(14) .
N1 C1 1.4524(14) 12_565
N1 C1 1.4524(14) 6_456
N2 C4 1.3856(16) .
N2 C3 1.3879(16) .
N2 C2 1.4556(16) .
N3 C5 1.3921(16) .
N3 C3 1.3978(16) .
N3 C6 1.4864(16) .
C1 C2 1.5305(18) .
C1 H1A 1.022(19) .
C1 H1B 0.910(16) .
C2 H2A 0.947(17) .
C2 H2B 0.960(18) .
C4 C5 1.348(2) .
C4 H4 0.931(17) .
C5 H5 0.92(2) .
C6 C9 1.5206(19) .
C6 C7 1.5274(17) .
C6 C8 1.5339(17) .
C7 H7A 1.03(2) .
C7 H7B 0.947(18) .
C7 H7C 0.922(19) .
C8 H8A 0.952(17) .
C8 H8B 0.935(19) .
C8 H8C 1.01(2) .
C9 H9A 0.89(2) .
C9 H9B 0.932(18) .
C9 H9C 0.970(19) .
