#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/73/7007352.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_7007352
loop_
_publ_author_name
'Llewellyn, Simon A.'
'Green, Malcolm L. H.'
'Cowley, Andrew R.'
_publ_section_title
;
 Cobalt N-heterocyclic carbene alkyl and acyl compounds: synthesis,
 molecular structure and reactivity.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4164
_journal_page_last               4168
_journal_paper_doi               10.1039/B604200G
_journal_year                    2006
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C25 H27 Co N2 O3 '
_chemical_formula_sum            'C25 H27 Co N2 O3'
_chemical_formula_weight         462.43
_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
_cell_angle_alpha                101.1593(12)
_cell_angle_beta                 90.3479(13)
_cell_angle_gamma                109.8209(16)
_cell_formula_units_Z            2
_cell_length_a                   7.8826(2)
_cell_length_b                   8.5076(3)
_cell_length_c                   18.9876(7)
_cell_measurement_reflns_used    16259
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     1171.71(7)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16259
_diffrn_reflns_theta_full        27.472
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         5.209
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002429
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.12 0.343 0.793
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0585
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0439
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3655
_reflns_number_total             5289
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            B604200G.txt
_cod_data_source_block           arc1011
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C25 H27 Co N2 O3 '
_cod_database_code               7007352
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_occupancy
_atom_site_adp_type
Co1 Co 0.51090(4) 0.36314(4) 0.253115(17) 0.0258 1.0000 Uani
C1 C 0.2490(3) 0.2413(3) 0.23823(12) 0.0239 1.0000 Uani
N1 N 0.1315(3) 0.1853(2) 0.28815(10) 0.0269 1.0000 Uani
C2 C -0.0467(3) 0.1156(3) 0.25906(13) 0.0320 1.0000 Uani
C3 C -0.0430(3) 0.1300(3) 0.18940(13) 0.0321 1.0000 Uani
N2 N 0.1371(2) 0.2062(2) 0.17752(10) 0.0257 1.0000 Uani
C4 C 0.1784(3) 0.1700(3) 0.35929(12) 0.0272 1.0000 Uani
C5 C 0.1920(3) 0.3011(3) 0.41858(13) 0.0341 1.0000 Uani
C6 C 0.2289(4) 0.2749(4) 0.48635(14) 0.0408 1.0000 Uani
C7 C 0.2495(4) 0.1244(4) 0.49569(14) 0.0404 1.0000 Uani
C8 C 0.2342(4) -0.0033(4) 0.43541(14) 0.0375 1.0000 Uani
C9 C 0.1990(3) 0.0169(3) 0.36651(13) 0.0300 1.0000 Uani
C10 C 0.1675(5) 0.4648(4) 0.40960(16) 0.0479 1.0000 Uani
C11 C 0.2848(5) 0.0962(5) 0.57003(17) 0.0575 1.0000 Uani
C12 C 0.1899(4) -0.1188(3) 0.30138(15) 0.0396 1.0000 Uani
C13 C 0.1912(3) 0.2333(3) 0.10707(12) 0.0270 1.0000 Uani
C14 C 0.1884(3) 0.3804(3) 0.08546(13) 0.0292 1.0000 Uani
C15 C 0.2380(3) 0.4000(3) 0.01630(14) 0.0341 1.0000 Uani
C16 C 0.2881(3) 0.2783(3) -0.03006(13) 0.0353 1.0000 Uani
C17 C 0.2846(3) 0.1312(3) -0.00706(13) 0.0324 1.0000 Uani
C18 C 0.2341(3) 0.1045(3) 0.06122(12) 0.0288 1.0000 Uani
C19 C 0.1321(4) 0.5136(3) 0.13382(15) 0.0384 1.0000 Uani
C20 C 0.3404(4) 0.3016(4) -0.10481(15) 0.0465 1.0000 Uani
C21 C 0.2255(4) -0.0575(3) 0.08338(14) 0.0353 1.0000 Uani
C22 C 0.7841(3) 0.5062(4) 0.27156(15) 0.0348 1.0000 Uani
C23 C 0.4914(3) 0.5671(3) 0.26159(13) 0.0308 1.0000 Uani
O1 O 0.4964(3) 0.7047(3) 0.26547(12) 0.0471 1.0000 Uani
C24 C 0.5611(3) 0.2899(3) 0.33025(15) 0.0378 1.0000 Uani
O2 O 0.6222(3) 0.2598(3) 0.37885(13) 0.0594 1.0000 Uani
C25 C 0.5776(3) 0.2805(3) 0.16905(14) 0.0337 1.0000 Uani
O3 O 0.6432(3) 0.2441(3) 0.11716(11) 0.0489 1.0000 Uani
H1 H 0.809(4) 0.584(4) 0.3197(19) 0.048(9) 1.0000 Uiso
H2 H 0.818(4) 0.573(4) 0.2371(18) 0.047(9) 1.0000 Uiso
H3 H 0.856(5) 0.435(4) 0.2687(17) 0.046(8) 1.0000 Uiso
H21 H -0.1561 0.0648 0.2846 0.0381 1.0000 Uiso
H31 H -0.1494 0.0930 0.1534 0.0377 1.0000 Uiso
H61 H 0.2409 0.3673 0.5296 0.0505 1.0000 Uiso
H81 H 0.2489 -0.1120 0.4418 0.0482 1.0000 Uiso
H101 H 0.1821 0.5422 0.4579 0.0606 1.0000 Uiso
H102 H 0.2603 0.5223 0.3784 0.0606 1.0000 Uiso
H103 H 0.0438 0.4383 0.3866 0.0606 1.0000 Uiso
H111 H 0.1671 0.0394 0.5895 0.0747 1.0000 Uiso
H112 H 0.3502 0.2087 0.6028 0.0747 1.0000 Uiso
H113 H 0.3604 0.0218 0.5668 0.0747 1.0000 Uiso
H121 H 0.2074 -0.2184 0.3169 0.0480 1.0000 Uiso
H122 H 0.2871 -0.0715 0.2697 0.0480 1.0000 Uiso
H123 H 0.0690 -0.1568 0.2741 0.0480 1.0000 Uiso
H151 H 0.2376 0.5045 -0.0003 0.0401 1.0000 Uiso
H171 H 0.3191 0.0425 -0.0404 0.0364 1.0000 Uiso
H191 H 0.1395 0.6080 0.1084 0.0490 1.0000 Uiso
H192 H 0.2145 0.5605 0.1789 0.0490 1.0000 Uiso
H193 H 0.0050 0.4606 0.1462 0.0490 1.0000 Uiso
H201 H 0.2292 0.2567 -0.1388 0.0517 1.0000 Uiso
H202 H 0.4030 0.4258 -0.1040 0.0517 1.0000 Uiso
H203 H 0.4236 0.2378 -0.1211 0.0517 1.0000 Uiso
H211 H 0.2611 -0.1321 0.0432 0.0417 1.0000 Uiso
H212 H 0.3102 -0.0300 0.1270 0.0417 1.0000 Uiso
H213 H 0.0993 -0.1185 0.0947 0.0417 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Co ' 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 . Co1 . C22 . 176.28(11) yes
C1 . Co1 . C23 . 93.92(10) yes
C22 . Co1 . C23 . 82.55(11) yes
C1 . Co1 . C24 . 99.91(10) yes
C22 . Co1 . C24 . 81.05(11) yes
C23 . Co1 . C24 . 121.24(12) yes
C1 . Co1 . C25 . 99.78(10) yes
C22 . Co1 . C25 . 82.84(11) yes
C23 . Co1 . C25 . 115.43(12) yes
C24 . Co1 . C25 . 117.79(12) yes
Co1 . C1 . N1 . 128.06(16) yes
Co1 . C1 . N2 . 128.59(16) yes
N1 . C1 . N2 . 103.09(18) yes
C1 . N1 . C2 . 111.92(19) yes
C1 . N1 . C4 . 126.61(19) yes
C2 . N1 . C4 . 120.72(19) yes
N1 . C2 . C3 . 106.4(2) yes
N1 . C2 . H21 . 126.781 no
C3 . C2 . H21 . 126.781 no
C2 . C3 . N2 . 106.6(2) yes
C2 . C3 . H31 . 126.679 no
N2 . C3 . H31 . 126.679 no
C1 . N2 . C3 . 111.90(19) yes
C1 . N2 . C13 . 126.68(18) yes
C3 . N2 . C13 . 121.34(19) yes
N1 . C4 . C5 . 120.3(2) yes
N1 . C4 . C9 . 117.4(2) yes
C5 . C4 . C9 . 122.2(2) yes
C4 . C5 . C6 . 117.5(2) yes
C4 . C5 . C10 . 121.3(2) yes
C6 . C5 . C10 . 121.2(2) yes
C5 . C6 . C7 . 122.0(2) yes
C5 . C6 . H61 . 119.006 no
C7 . C6 . H61 . 119.006 no
C6 . C7 . C8 . 118.8(2) yes
C6 . C7 . C11 . 121.3(3) yes
C8 . C7 . C11 . 119.8(3) yes
C7 . C8 . C9 . 121.5(2) yes
C7 . C8 . H81 . 119.259 no
C9 . C8 . H81 . 119.259 no
C4 . C9 . C8 . 118.0(2) yes
C4 . C9 . C12 . 120.8(2) yes
C8 . C9 . C12 . 121.2(2) yes
C5 . C10 . H101 . 109.467 no
C5 . C10 . H102 . 109.467 no
H101 . C10 . H102 . 109.476 no
C5 . C10 . H103 . 109.467 no
H101 . C10 . H103 . 109.476 no
H102 . C10 . H103 . 109.476 no
C7 . C11 . H111 . 109.467 no
C7 . C11 . H112 . 109.467 no
H111 . C11 . H112 . 109.476 no
C7 . C11 . H113 . 109.467 no
H111 . C11 . H113 . 109.476 no
H112 . C11 . H113 . 109.476 no
C9 . C12 . H121 . 109.467 no
C9 . C12 . H122 . 109.467 no
H121 . C12 . H122 . 109.476 no
C9 . C12 . H123 . 109.467 no
H121 . C12 . H123 . 109.476 no
H122 . C12 . H123 . 109.476 no
N2 . C13 . C14 . 119.5(2) yes
N2 . C13 . C18 . 118.0(2) yes
C14 . C13 . C18 . 122.4(2) yes
C13 . C14 . C15 . 117.7(2) yes
C13 . C14 . C19 . 122.0(2) yes
C15 . C14 . C19 . 120.4(2) yes
C14 . C15 . C16 . 121.8(2) yes
C14 . C15 . H151 . 119.104 no
C16 . C15 . H151 . 119.104 no
C15 . C16 . C17 . 118.7(2) yes
C15 . C16 . C20 . 120.9(2) yes
C17 . C16 . C20 . 120.3(3) yes
C16 . C17 . C18 . 121.7(2) yes
C16 . C17 . H171 . 119.127 no
C18 . C17 . H171 . 119.127 no
C13 . C18 . C17 . 117.6(2) yes
C13 . C18 . C21 . 121.9(2) yes
C17 . C18 . C21 . 120.5(2) yes
C14 . C19 . H191 . 109.467 no
C14 . C19 . H192 . 109.467 no
H191 . C19 . H192 . 109.476 no
C14 . C19 . H193 . 109.467 no
H191 . C19 . H193 . 109.476 no
H192 . C19 . H193 . 109.476 no
C16 . C20 . H201 . 109.467 no
C16 . C20 . H202 . 109.467 no
H201 . C20 . H202 . 109.476 no
C16 . C20 . H203 . 109.467 no
H201 . C20 . H203 . 109.476 no
H202 . C20 . H203 . 109.476 no
C18 . C21 . H211 . 109.467 no
C18 . C21 . H212 . 109.467 no
H211 . C21 . H212 . 109.476 no
C18 . C21 . H213 . 109.467 no
H211 . C21 . H213 . 109.476 no
H212 . C21 . H213 . 109.476 no
Co1 . C22 . H1 . 110.0(19) no
Co1 . C22 . H2 . 109(2) no
H1 . C22 . H2 . 108(3) no
Co1 . C22 . H3 . 111.8(20) no
H1 . C22 . H3 . 109(3) no
H2 . C22 . H3 . 108(3) no
Co1 . C23 . O1 . 173.2(2) yes
Co1 . C24 . O2 . 168.7(2) yes
Co1 . C25 . O3 . 170.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . C1 . 1.961(2) yes
Co1 . C22 . 2.071(2) yes
Co1 . C23 . 1.770(2) yes
Co1 . C24 . 1.790(3) yes
Co1 . C25 . 1.774(3) yes
C1 . N1 . 1.367(3) yes
C1 . N2 . 1.368(3) yes
N1 . C2 . 1.389(3) yes
N1 . C4 . 1.440(3) yes
C2 . C3 . 1.351(3) yes
C2 . H21 . 1.000 no
C3 . N2 . 1.387(3) yes
C3 . H31 . 1.000 no
N2 . C13 . 1.444(3) yes
C4 . C5 . 1.398(3) yes
C4 . C9 . 1.398(3) yes
C5 . C6 . 1.393(4) yes
C5 . C10 . 1.510(4) yes
C6 . C7 . 1.387(4) yes
C6 . H61 . 1.000 no
C7 . C8 . 1.390(4) yes
C7 . C11 . 1.516(4) yes
C8 . C9 . 1.390(3) yes
C8 . H81 . 1.000 no
C9 . C12 . 1.502(4) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . C14 . 1.398(3) yes
C13 . C18 . 1.399(3) yes
C14 . C15 . 1.397(3) yes
C14 . C19 . 1.505(4) yes
C15 . C16 . 1.390(4) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.395(4) yes
C16 . C20 . 1.512(3) yes
C17 . C18 . 1.396(3) yes
C17 . H171 . 1.000 no
C18 . C21 . 1.498(3) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C19 . H193 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . H1 . 0.99(3) no
C22 . H2 . 0.93(4) no
C22 . H3 . 0.95(3) no
C23 . O1 . 1.145(3) yes
C24 . O2 . 1.148(3) yes
C25 . O3 . 1.154(3) yes
