#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:43:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179152 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311366.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_4311366
loop_
_publ_author_name
'Scott A. Hilderbrand'
'Stephen J. Lippard'
_publ_section_title
;
 Cobalt Chemistry with Mixed Aminotroponiminate Salicylaldiminate Ligands:
 Synthesis, Characterization, and Nitric Oxide Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4674
_journal_page_last               4682
_journal_paper_doi               10.1021/ic049776h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H23 Co N4 O2'
_chemical_formula_weight         410.35
_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                 109.674(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.723(2)
_cell_length_b                   14.452(2)
_cell_length_c                   9.8027(15)
_cell_measurement_temperature    188(2)
_cell_volume                     1830.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      188(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_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  0.0804
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14325
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.836412
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            Burgandy
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2442
_reflns_number_total             4271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049776hsi20040218_115656_2.cif
_cod_data_source_block           Complex8
_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_database_code               4311366
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
Co1 Co 0.30325(4) 0.57421(4) 0.40014(6) 0.02735(19) Uani 1 1 d . . .
N1 N 0.1970(3) 0.4900(2) 0.2945(4) 0.0304(8) Uani 1 1 d . . .
N2 N 0.2453(3) 0.5505(2) 0.5480(4) 0.0267(8) Uani 1 1 d . . .
N3 N 0.4362(3) 0.6142(2) 0.5373(4) 0.0305(8) Uani 1 1 d . . .
N4 N 0.2417(3) 0.6851(3) 0.3446(4) 0.0402(10) Uani 1 1 d . . .
O1 O 0.3619(2) 0.5671(2) 0.2501(3) 0.0384(8) Uani 1 1 d . . .
O2 O 0.1843(3) 0.7218(3) 0.3860(5) 0.0720(13) Uani 1 1 d . . .
C3 C 0.3541(4) 0.6685(3) 0.7090(6) 0.0369(11) Uani 1 1 d . . .
H3A H 0.370(3) 0.691(3) 0.806(4) 0.028(11) Uiso 1 1 d . . .
H3B H 0.337(3) 0.715(3) 0.649(5) 0.040(14) Uiso 1 1 d . . .
C10 C 0.1553(3) 0.4407(3) 0.3748(5) 0.0305(10) Uani 1 1 d . . .
C11 C 0.5186(3) 0.6331(3) 0.5070(5) 0.0320(11) Uani 1 1 d . . .
H11 H 0.586(3) 0.653(3) 0.586(5) 0.039(12) Uiso 1 1 d . . .
C17 C 0.5298(3) 0.6332(3) 0.3677(5) 0.0299(10) Uani 1 1 d . . .
C19 C 0.1750(3) 0.4828(3) 0.5196(5) 0.0294(10) Uani 1 1 d . . .
C21 C 0.6232(3) 0.6626(3) 0.3514(5) 0.0341(11) Uani 1 1 d . . .
H21 H 0.681(3) 0.682(3) 0.435(4) 0.025(11) Uiso 1 1 d . . .
C25 C 0.4478(3) 0.5999(3) 0.2436(5) 0.0300(10) Uani 1 1 d . . .
C26 C 0.0539(4) 0.3886(4) 0.6105(6) 0.0387(12) Uani 1 1 d . . .
H25 H 0.024(3) 0.391(3) 0.676(5) 0.036(14) Uiso 1 1 d . . .
C31 C 0.6378(4) 0.6605(3) 0.2205(5) 0.0380(12) Uani 1 1 d . . .
H31 H 0.704(4) 0.682(4) 0.220(5) 0.061(16) Uiso 1 1 d . . .
C33 C 0.1419(4) 0.5619(4) 0.0495(6) 0.0469(14) Uani 1 1 d . . .
H33B H 0.105(4) 0.553(3) -0.051(6) 0.059(16) Uiso 1 1 d . . .
H33A H 0.100(4) 0.608(4) 0.083(5) 0.058(16) Uiso 1 1 d . . .
H33C H 0.209(4) 0.581(3) 0.055(5) 0.045(14) Uiso 1 1 d . . .
C38 C 0.1202(4) 0.4603(3) 0.6122(5) 0.0360(11) Uani 1 1 d . . .
H38 H 0.124(3) 0.504(3) 0.684(4) 0.029(12) Uiso 1 1 d . . .
C39 C 0.4476(4) 0.6235(4) 0.6931(5) 0.0352(11) Uani 1 1 d . . .
H39A H 0.457(3) 0.559(3) 0.732(5) 0.038(13) Uiso 1 1 d . . .
H39B H 0.511(4) 0.655(3) 0.735(5) 0.045(14) Uiso 1 1 d . . .
C40 C 0.1014(4) 0.3559(3) 0.3304(5) 0.0370(12) Uani 1 1 d . . .
H40 H 0.101(4) 0.334(4) 0.252(5) 0.049(16) Uiso 1 1 d . . .
C41 C 0.5578(4) 0.6296(3) 0.1013(5) 0.0386(12) Uani 1 1 d . . .
H41 H 0.566(3) 0.630(3) 0.011(5) 0.030(12) Uiso 1 1 d . . .
C42 C 0.0212(4) 0.3152(4) 0.5164(6) 0.0421(13) Uani 1 1 d . . .
H42 H -0.017(3) 0.274(3) 0.536(4) 0.028(12) Uiso 1 1 d . . .
C45 C 0.0445(4) 0.3023(4) 0.3931(6) 0.0432(12) Uani 1 1 d . . .
H45 H 0.015(3) 0.245(3) 0.343(4) 0.035(12) Uiso 1 1 d . . .
C46 C 0.2651(4) 0.6035(3) 0.6817(5) 0.0361(11) Uani 1 1 d . . .
H46A H 0.279(3) 0.564(3) 0.758(5) 0.032(12) Uiso 1 1 d . . .
H46B H 0.191(4) 0.638(3) 0.680(5) 0.056(15) Uiso 1 1 d . . .
C49 C 0.4656(4) 0.6001(3) 0.1107(5) 0.0368(11) Uani 1 1 d . . .
H49 H 0.415(4) 0.576(3) 0.038(5) 0.045(14) Uiso 1 1 d . . .
C52 C 0.2315(5) 0.4062(5) 0.0909(6) 0.0470(15) Uani 1 1 d . . .
H52A H 0.291(4) 0.429(3) 0.105(5) 0.041(15) Uiso 1 1 d . . .
H52B H 0.237(4) 0.349(4) 0.134(5) 0.056(18) Uiso 1 1 d . . .
H52C H 0.200(4) 0.397(3) -0.011(6) 0.053(15) Uiso 1 1 d . . .
C54 C 0.1614(4) 0.4719(4) 0.1346(5) 0.0390(12) Uani 1 1 d . . .
H54 H 0.082(3) 0.441(3) 0.105(4) 0.034(12) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N4 Co1 O1 95.24(17) . . ?
N4 Co1 N2 96.68(17) . . ?
O1 Co1 N2 166.54(14) . . ?
N4 Co1 N1 101.97(17) . . ?
O1 Co1 N1 89.48(14) . . ?
N2 Co1 N1 81.96(15) . . ?
N4 Co1 N3 100.27(16) . . ?
O1 Co1 N3 90.45(14) . . ?
N2 Co1 N3 93.55(15) . . ?
N1 Co1 N3 157.68(15) . . ?
C10 N1 C54 118.2(4) . . ?
C10 N1 Co1 115.0(3) . . ?
C54 N1 Co1 126.7(3) . . ?
C19 N2 C46 118.3(4) . . ?
C19 N2 Co1 115.5(3) . . ?
C46 N2 Co1 126.0(3) . . ?
C11 N3 C39 114.8(4) . . ?
C11 N3 Co1 126.2(3) . . ?
C39 N3 Co1 118.9(3) . . ?
O2 N4 Co1 128.2(4) . . ?
C25 O1 Co1 130.5(3) . . ?
C46 C3 C39 112.8(4) . . ?
N1 C10 C40 124.4(4) . . ?
N1 C10 C19 111.8(4) . . ?
C40 C10 C19 123.7(4) . . ?
N3 C11 C17 127.3(4) . . ?
C21 C17 C11 120.3(4) . . ?
C21 C17 C25 119.3(4) . . ?
C11 C17 C25 120.4(4) . . ?
N2 C19 C38 122.9(4) . . ?
N2 C19 C10 112.7(4) . . ?
C38 C19 C10 124.1(4) . . ?
C31 C21 C17 121.8(4) . . ?
O1 C25 C49 119.6(4) . . ?
O1 C25 C17 123.4(4) . . ?
C49 C25 C17 117.0(4) . . ?
C38 C26 C42 130.8(5) . . ?
C21 C31 C41 118.5(4) . . ?
C26 C38 C19 131.7(5) . . ?
N3 C39 C3 110.5(4) . . ?
C45 C40 C10 131.3(5) . . ?
C49 C41 C31 122.3(5) . . ?
C45 C42 C26 125.3(5) . . ?
C42 C45 C40 130.8(5) . . ?
N2 C46 C3 112.6(4) . . ?
C41 C49 C25 121.2(5) . . ?
N1 C54 C52 113.0(4) . . ?
N1 C54 C33 111.1(4) . . ?
C52 C54 C33 113.2(5) . . ?
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
Co1 N4 1.807(4) . ?
Co1 O1 1.903(3) . ?
Co1 N2 1.904(3) . ?
Co1 N1 1.914(3) . ?
Co1 N3 1.954(4) . ?
N1 C10 1.326(5) . ?
N1 C54 1.499(5) . ?
N2 C19 1.335(5) . ?
N2 C46 1.463(5) . ?
N3 C11 1.292(5) . ?
N3 C39 1.488(6) . ?
N4 O2 1.132(5) . ?
O1 C25 1.291(5) . ?
C3 C46 1.491(7) . ?
C3 C39 1.492(7) . ?
C10 C40 1.422(6) . ?
C10 C19 1.483(6) . ?
C11 C17 1.425(6) . ?
C17 C21 1.410(6) . ?
C17 C25 1.434(6) . ?
C19 C38 1.398(6) . ?
C21 C31 1.364(6) . ?
C25 C49 1.403(6) . ?
C26 C38 1.375(7) . ?
C26 C42 1.378(7) . ?
C31 C41 1.381(7) . ?
C33 C54 1.520(7) . ?
C40 C45 1.382(7) . ?
C41 C49 1.368(7) . ?
C42 C45 1.363(7) . ?
C52 C54 1.512(8) . ?
