#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/11/4081101.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_4081101
loop_
_publ_author_name
'Hosokawa, Satomi'
'Ito, Jun-ichi'
'Nishiyama, Hisao'
_publ_section_title
;
 NCN-Pincer Cobalt Complexes Containing Bis(oxazolinyl)phenyl Ligands
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3980
_journal_paper_doi               10.1021/om400450n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C12 H18.5 Co0.5 I N O2.5'
_chemical_formula_weight         373.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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            8
_cell_length_a                   8.975(2)
_cell_length_b                   17.704(4)
_cell_length_c                   18.027(4)
_cell_measurement_reflns_used    3390
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.26
_cell_volume                     2864.4(11)
_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      153(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7110
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.589042
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+4.9074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                2869
_reflns_number_total             3356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400450n_si_001.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 'Empirical'
changed to 'empirical' 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_cell_volume        2864.3(11)
_cod_original_sg_symbol_H-M      Aba2
_cod_original_formula_sum        'C12 H18.50 Co0.50 I N O2.50'
_cod_database_code               4081101
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
C1 C 0.5000 0.0000 0.3475(5) 0.026(2) Uani 1 2 d S
C2 C 0.5885(6) 0.0513(3) 0.3090(3) 0.0307(12) Uani 1 1 d .
C3 C 0.5893(8) 0.0517(4) 0.2327(4) 0.0456(17) Uani 1 1 d .
H3 H 0.6495 0.0863 0.2058 0.055 Uiso 1 1 calc R
C4 C 0.5000 0.0000 0.1962(6) 0.062(3) Uani 1 2 d S
H4 H 0.5000 0.0000 0.1435 0.074 Uiso 1 2 calc SR
C5 C 0.6674(6) 0.0963(3) 0.3636(3) 0.0260(11) Uani 1 1 d .
C6 C 0.8278(8) 0.1748(3) 0.4174(3) 0.0388(14) Uani 1 1 d .
H6A H 0.8234 0.2304 0.4226 0.047 Uiso 1 1 calc R
H6B H 0.9331 0.1585 0.4210 0.047 Uiso 1 1 calc R
C7 C 0.7335(6) 0.1363(3) 0.4776(3) 0.0290(12) Uani 1 1 d .
C8 C 0.6304(7) 0.1916(3) 0.5175(4) 0.0426(15) Uani 1 1 d .
H8A H 0.5665 0.2170 0.4812 0.064 Uiso 1 1 calc R
H8B H 0.6902 0.2293 0.5440 0.064 Uiso 1 1 calc R
H8C H 0.5682 0.1640 0.5531 0.064 Uiso 1 1 calc R
C9 C 0.8323(8) 0.0946(3) 0.5322(4) 0.0406(15) Uani 1 1 d .
H9A H 0.7704 0.0637 0.5652 0.061 Uiso 1 1 calc R
H9B H 0.8890 0.1311 0.5617 0.061 Uiso 1 1 calc R
H9C H 0.9014 0.0618 0.5050 0.061 Uiso 1 1 calc R
C10 C 0.7363(10) 0.8478(5) 0.6599(6) 0.074(3) Uani 1 1 d .
H10A H 0.7532 0.8368 0.6067 0.088 Uiso 1 1 calc R
H10B H 0.8327 0.8617 0.6829 0.088 Uiso 1 1 calc R
C11 C 0.6746(15) 0.7843(7) 0.6960(8) 0.125(6) Uani 1 1 d .
H11A H 0.7547 0.7512 0.7150 0.151 Uiso 1 1 calc R
H11B H 0.6124 0.7549 0.6610 0.151 Uiso 1 1 calc R
C12 C 0.5838(11) 0.8128(5) 0.7572(5) 0.068(2) Uani 1 1 d .
H12A H 0.6393 0.8109 0.8046 0.081 Uiso 1 1 calc R
H12B H 0.4907 0.7832 0.7623 0.081 Uiso 1 1 calc R
C13 C 0.5504(13) 0.8938(5) 0.7351(5) 0.080(3) Uani 1 1 d .
H13A H 0.4421 0.9007 0.7272 0.096 Uiso 1 1 calc R
H13B H 0.5831 0.9290 0.7746 0.096 Uiso 1 1 calc R
Co1 Co 0.5000 0.0000 0.44985(9) 0.01874(16) Uani 1 2 d S
I1 I 0.27963(3) 0.094900(13) 0.44634(3) 0.03426(11) Uani 1 1 d .
N1 N 0.6446(5) 0.08261(18) 0.4329(3) 0.0229(13) Uani 1 1 d .
O1 O 0.7636(5) 0.1513(2) 0.3467(3) 0.0368(10) Uani 1 1 d .
O2 O 0.5000 0.0000 0.5631(4) 0.0327(19) Uani 1 2 d S
O5 O 0.6294(8) 0.9084(3) 0.6684(3) 0.0660(16) Uani 1 1 d .
H1 H 0.532(6) -0.019(3) 0.593(3) 0.020(16) 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'
I I -0.4742 1.8119 '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
C2 C1 C2 120.2(9) . 2_655
C2 C1 Co1 119.9(4) . .
C2 C1 Co1 119.9(4) 2_655 .
C3 C2 C1 120.3(6) . .
C3 C2 C5 132.3(5) . .
C1 C2 C5 107.4(6) . .
C2 C3 C4 118.0(6) . .
C3 C4 C3 123.3(9) 2_655 .
N1 C5 O1 117.5(5) . .
N1 C5 C2 118.5(4) . .
O1 C5 C2 124.1(5) . .
O1 C6 C7 105.9(4) . .
N1 C7 C9 110.8(4) . .
N1 C7 C8 110.0(4) . .
C9 C7 C8 111.2(5) . .
N1 C7 C6 101.4(5) . .
C9 C7 C6 110.6(5) . .
C8 C7 C6 112.5(5) . .
C11 C10 O5 106.3(7) . .
C10 C11 C12 107.0(9) . .
C11 C12 C13 103.8(8) . .
O5 C13 C12 107.2(7) . .
C1 Co1 N1 81.14(14) . .
C1 Co1 N1 81.14(14) . 2_655
N1 Co1 N1 162.3(3) . 2_655
C1 Co1 O2 180.000(1) . .
N1 Co1 O2 98.86(14) . .
N1 Co1 O2 98.86(14) 2_655 .
C1 Co1 I1 88.60(4) . .
N1 Co1 I1 91.01(11) . .
N1 Co1 I1 88.56(11) 2_655 .
O2 Co1 I1 91.40(4) . .
C1 Co1 I1 88.60(4) . 2_655
N1 Co1 I1 88.56(11) . 2_655
N1 Co1 I1 91.01(11) 2_655 2_655
O2 Co1 I1 91.40(4) . 2_655
I1 Co1 I1 177.21(8) . 2_655
C5 N1 C7 108.7(4) . .
C5 N1 Co1 113.1(3) . .
C7 N1 Co1 138.1(4) . .
C5 O1 C6 105.2(4) . .
C13 O5 C10 106.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.392(7) .
C1 C2 1.392(7) 2_655
C1 Co1 1.845(10) .
C2 C3 1.377(9) .
C2 C5 1.451(7) .
C3 C4 1.382(7) .
C4 C3 1.382(7) 2_655
C5 N1 1.289(8) .
C5 O1 1.337(6) .
C6 O1 1.460(7) .
C6 C7 1.536(9) .
C7 N1 1.480(6) .
C7 C9 1.517(8) .
C7 C8 1.527(8) .
C10 C11 1.410(13) .
C10 O5 1.448(9) .
C11 C12 1.462(13) .
C12 C13 1.518(12) .
C13 O5 1.419(11) .
Co1 N1 1.979(4) .
Co1 N1 1.979(4) 2_655
Co1 O2 2.041(8) .
Co1 I1 2.5958(5) .
Co1 I1 2.5959(5) 2_655
