#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315955.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_4315955
loop_
_publ_author_name
'Amanda C. Bowman'
'Carsten Milsmann'
'Eckhard Bill'
'Emil Lobkovsky'
'Thomas Weyhermüller'
'Karl Wieghardt'
'Paul J. Chirik'
_publ_section_title
;
 Reduced N-Alkyl Substituted Bis(imino)pyridine Cobalt Complexes:
 Molecular and Electronic Structures for Compounds Varying by Three
 Oxidation States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6110
_journal_page_last               6123
_journal_paper_doi               10.1021/ic100717w
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C15 H23 Cl Co N3'
_chemical_formula_sum            'C15 H23 Cl Co N3'
_chemical_formula_weight         339.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   7.7384(3)
_cell_length_b                   11.3479(5)
_cell_length_c                   18.1263(9)
_cell_measurement_reflns_used    2343
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.81
_cell_measurement_theta_min      2.88
_cell_volume                     1591.75(12)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11259
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0198P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3587
_reflns_number_total             4615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100717w_si_001_1.cif
_cod_data_source_block           iPrAPDICoCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315955
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'
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 0.31264(3) 0.02424(2) 0.087863(15) 0.01885(6) Uani 1 1 d . . .
Cl1 Cl 0.14833(6) 0.12037(5) 0.16812(3) 0.02916(14) Uani 1 1 d . . .
N1 N 0.52613(19) 0.11115(14) 0.09835(10) 0.0222(4) Uani 1 1 d . . .
N2 N 0.39357(18) 0.00397(13) -0.00360(9) 0.0189(4) Uani 1 1 d . . .
N3 N 0.15002(19) -0.09220(14) 0.05486(9) 0.0203(4) Uani 1 1 d . . .
C1 C 0.7756(3) 0.1948(2) 0.02717(13) 0.0376(7) Uani 1 1 d . . .
H1A H 0.7712 0.2648 0.0587 0.056 Uiso 1 1 calc R . .
H1B H 0.7879 0.2190 -0.0245 0.056 Uiso 1 1 calc R . .
H1C H 0.8745 0.1459 0.0414 0.056 Uiso 1 1 calc R . .
C2 C 0.6127(3) 0.12564(19) 0.03616(12) 0.0237(5) Uani 1 1 d . . .
C3 C 0.5356(2) 0.06701(18) -0.02578(12) 0.0225(5) Uani 1 1 d . . .
C4 C 0.5822(3) 0.06705(19) -0.09920(13) 0.0305(6) Uani 1 1 d . . .
H4 H 0.672(3) 0.1069(17) -0.1136(11) 0.032(6) Uiso 1 1 d . . .
C5 C 0.4844(3) 0.0062(2) -0.15037(12) 0.0319(6) Uani 1 1 d . . .
H5 H 0.508(2) 0.0058(17) -0.2022(11) 0.026(6) Uiso 1 1 d . . .
C6 C 0.3373(3) -0.05345(19) -0.12762(12) 0.0291(5) Uani 1 1 d . . .
H6 H 0.272(2) -0.0895(18) -0.1607(11) 0.032(6) Uiso 1 1 d . . .
C7 C 0.2923(2) -0.05373(17) -0.05401(11) 0.0223(5) Uani 1 1 d . . .
C8 C 0.1519(3) -0.11144(18) -0.01664(11) 0.0233(5) Uani 1 1 d . . .
C9 C 0.0252(3) -0.1881(2) -0.05752(14) 0.0352(6) Uani 1 1 d . . .
H9A H 0.0437 -0.2707 -0.0439 0.053 Uiso 1 1 calc R . .
H9B H 0.0423 -0.1787 -0.1108 0.053 Uiso 1 1 calc R . .
H9C H -0.0929 -0.1649 -0.0445 0.053 Uiso 1 1 calc R . .
C10 C 0.6011(3) 0.1581(2) 0.16736(13) 0.0281(6) Uani 1 1 d . . .
H10 H 0.730(2) 0.1633(16) 0.1617(11) 0.023(6) Uiso 1 1 d . . .
C11 C 0.5675(3) 0.0739(2) 0.22989(12) 0.0310(6) Uani 1 1 d . . .
H11A H 0.4434 0.0716 0.2405 0.046 Uiso 1 1 calc R . .
H11B H 0.6302 0.1003 0.2739 0.046 Uiso 1 1 calc R . .
H11C H 0.6072 -0.0051 0.2160 0.046 Uiso 1 1 calc R . .
C12 C 0.5301(3) 0.2816(2) 0.18219(15) 0.0425(7) Uani 1 1 d . . .
H12A H 0.5517 0.3320 0.1392 0.064 Uiso 1 1 calc R . .
H12B H 0.5876 0.3151 0.2255 0.064 Uiso 1 1 calc R . .
H12C H 0.4055 0.2770 0.1913 0.064 Uiso 1 1 calc R . .
C13 C 0.0323(3) -0.16272(19) 0.10168(13) 0.0273(6) Uani 1 1 d . . .
H13 H 0.016(2) -0.2359(15) 0.0753(10) 0.009(5) Uiso 1 1 d . . .
C14 C -0.1378(3) -0.1008(2) 0.11492(14) 0.0399(7) Uani 1 1 d . . .
H14A H -0.1164 -0.0240 0.1379 0.060 Uiso 1 1 calc R . .
H14B H -0.2099 -0.1488 0.1477 0.060 Uiso 1 1 calc R . .
H14C H -0.1976 -0.0894 0.0678 0.060 Uiso 1 1 calc R . .
C15 C 0.1248(3) -0.1920(2) 0.17348(12) 0.0307(6) Uani 1 1 d . . .
H15A H 0.2303 -0.2366 0.1627 0.046 Uiso 1 1 calc R . .
H15B H 0.0486 -0.2394 0.2049 0.046 Uiso 1 1 calc R . .
H15C H 0.1550 -0.1188 0.1991 0.046 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'
Cl Cl 0.1484 0.1585 '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
N2 Co1 N3 81.49(7) . . ?
N2 Co1 N1 81.80(7) . . ?
N3 Co1 N1 160.32(7) . . ?
N2 Co1 Cl1 150.73(5) . . ?
N3 Co1 Cl1 99.61(5) . . ?
N1 Co1 Cl1 100.05(5) . . ?
C2 N1 C10 118.56(17) . . ?
C2 N1 Co1 114.38(14) . . ?
C10 N1 Co1 127.04(14) . . ?
C7 N2 C3 120.80(17) . . ?
C7 N2 Co1 118.66(13) . . ?
C3 N2 Co1 119.05(13) . . ?
C8 N3 C13 118.84(16) . . ?
C8 N3 Co1 114.47(13) . . ?
C13 N3 Co1 126.64(14) . . ?
N1 C2 C3 113.51(18) . . ?
N1 C2 C1 125.9(2) . . ?
C3 C2 C1 120.60(19) . . ?
N2 C3 C4 119.53(19) . . ?
N2 C3 C2 110.21(18) . . ?
C4 C3 C2 130.26(19) . . ?
C3 C4 C5 120.3(2) . . ?
C4 C5 C6 119.6(2) . . ?
C7 C6 C5 119.7(2) . . ?
N2 C7 C6 119.96(18) . . ?
N2 C7 C8 109.61(18) . . ?
C6 C7 C8 130.37(19) . . ?
N3 C8 C7 113.40(17) . . ?
N3 C8 C9 125.03(18) . . ?
C7 C8 C9 121.56(19) . . ?
N1 C10 C11 109.92(17) . . ?
N1 C10 C12 109.77(17) . . ?
C11 C10 C12 112.8(2) . . ?
N3 C13 C14 112.07(17) . . ?
N3 C13 C15 108.59(16) . . ?
C14 C13 C15 112.04(19) . . ?
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 N2 1.7870(16) . ?
Co1 N3 1.9203(16) . ?
Co1 N1 1.9334(15) . ?
Co1 Cl1 2.2188(6) . ?
N1 C2 1.321(3) . ?
N1 C10 1.478(3) . ?
N2 C7 1.371(2) . ?
N2 C3 1.371(2) . ?
N3 C8 1.314(3) . ?
N3 C13 1.480(3) . ?
C1 C2 1.494(3) . ?
C2 C3 1.435(3) . ?
C3 C4 1.379(3) . ?
C4 C5 1.382(3) . ?
C5 C6 1.387(3) . ?
C6 C7 1.379(3) . ?
C7 C8 1.438(3) . ?
C8 C9 1.506(3) . ?
C10 C11 1.505(3) . ?
C10 C12 1.530(3) . ?
C13 C14 1.512(3) . ?
C13 C15 1.522(3) . ?
