#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341805.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_4341805
loop_
_publ_author_name
'Chen, Xiang-Yi'
'Wei, Rong-Jia'
'Zheng, Lan-Sun'
'Tao, Jun'
_publ_section_title
;
 Valence Tautomeric Transitions of Three One-Dimensional Cobalt Complexes.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141125084744006
_journal_paper_doi               10.1021/ic502471v
_journal_year                    2014
_chemical_formula_moiety         'C40 H50 Co N2 O4'
_chemical_formula_sum            'C40 H50 Co N2 O4'
_chemical_formula_weight         681.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.675(7)
_cell_angle_beta                 98.570(7)
_cell_angle_gamma                97.190(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6772(7)
_cell_length_b                   11.0715(8)
_cell_length_c                   11.6911(10)
_cell_measurement_reflns_used    1912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.4420
_cell_measurement_theta_min      3.9510
_cell_volume                     1058.69(16)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6801
_diffrn_reflns_theta_full        60.87
_diffrn_reflns_theta_max         60.87
_diffrn_reflns_theta_min         3.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.456
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0651
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                2561
_reflns_number_total             3163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           1at100K
_cod_original_cell_volume        1058.70(16)
_cod_database_code               4341805
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.5000 0.0000 0.0126(10) Uani 1 2 d S
O1 O -0.1047(10) 0.6029(8) 0.1067(7) 0.016(2) Uani 1 1 d .
O2 O 0.1468(10) 0.4997(8) 0.1360(7) 0.016(2) Uani 1 1 d .
N1 N 0.1279(13) 0.6509(10) -0.0106(9) 0.017(3) Uani 1 1 d .
C1 C 0.0663(16) 0.7501(12) -0.0235(12) 0.017(3) Uani 1 1 d .
H1 H -0.0427 0.7464 -0.0330 0.020 Uiso 1 1 calc R
C2 C 0.1642(19) 0.8628(13) -0.0231(13) 0.027(4) Uani 1 1 d .
H2 H 0.1189 0.9327 -0.0314 0.032 Uiso 1 1 calc R
C3 C 0.3239(15) 0.8698(12) -0.0108(12) 0.016(3) Uani 1 1 d .
C4 C 0.3828(17) 0.7627(12) -0.0020(12) 0.020(3) Uani 1 1 d .
H4 H 0.4913 0.7643 0.0056 0.024 Uiso 1 1 calc R
C5 C 0.2891(15) 0.6548(12) -0.0039(12) 0.017(3) Uani 1 1 d .
H5 H 0.3330 0.5830 -0.0008 0.020 Uiso 1 1 calc R
C6 C 0.4207(17) 0.9902(13) -0.0047(13) 0.024(3) Uani 1 1 d .
H6 H 0.3690 1.0584 -0.0075 0.029 Uiso 1 1 calc R
C7 C 0.1102(15) 0.5706(11) 0.2330(11) 0.017(3) Uani 1 1 d .
C8 C -0.0269(16) 0.6247(12) 0.2182(10) 0.016(3) Uani 1 1 d .
C9 C -0.0761(17) 0.7018(13) 0.3191(12) 0.021(3) Uani 1 1 d .
C10 C 0.0190(17) 0.7186(13) 0.4299(13) 0.023(3) Uani 1 1 d .
H10 H -0.0097 0.7686 0.4974 0.028 Uiso 1 1 calc R
C11 C 0.1582(17) 0.6643(12) 0.4472(13) 0.020(3) Uani 1 1 d .
C12 C 0.2026(16) 0.5917(12) 0.3478(12) 0.019(3) Uani 1 1 d .
H12 H 0.2940 0.5564 0.3562 0.023 Uiso 1 1 calc R
C13 C -0.2263(17) 0.7564(14) 0.3040(13) 0.024(3) Uani 1 1 d .
C14 C -0.256(2) 0.8342(17) 0.4263(14) 0.039(4) Uani 1 1 d .
H14A H -0.2738 0.7791 0.4764 0.058 Uiso 1 1 calc R
H14B H -0.3480 0.8728 0.4129 0.058 Uiso 1 1 calc R
H14C H -0.1661 0.8988 0.4653 0.058 Uiso 1 1 calc R
C15 C -0.213(2) 0.8458(15) 0.2224(14) 0.034(4) Uani 1 1 d .
H15A H -0.1299 0.9163 0.2610 0.051 Uiso 1 1 calc R
H15B H -0.3116 0.8761 0.2087 0.051 Uiso 1 1 calc R
H15C H -0.1909 0.8005 0.1469 0.051 Uiso 1 1 calc R
C16 C -0.3658(18) 0.6561(16) 0.2496(15) 0.035(4) Uani 1 1 d .
H16A H -0.3490 0.6037 0.1749 0.053 Uiso 1 1 calc R
H16B H -0.4576 0.6941 0.2349 0.053 Uiso 1 1 calc R
H16C H -0.3815 0.6051 0.3036 0.053 Uiso 1 1 calc R
C17 C 0.2501(17) 0.6915(13) 0.5753(13) 0.023(3) Uani 1 1 d .
C18 C 0.313(3) 0.8291(15) 0.6280(15) 0.051(5) Uani 1 1 d .
H18A H 0.3793 0.8577 0.5777 0.077 Uiso 1 1 calc R
H18B H 0.3746 0.8429 0.7071 0.077 Uiso 1 1 calc R
H18C H 0.2271 0.8755 0.6332 0.077 Uiso 1 1 calc R
C19 C 0.147(2) 0.648(2) 0.6549(15) 0.049(5) Uani 1 1 d .
H19A H 0.0754 0.7067 0.6743 0.073 Uiso 1 1 calc R
H19B H 0.2116 0.6446 0.7276 0.073 Uiso 1 1 calc R
H19C H 0.0871 0.5655 0.6134 0.073 Uiso 1 1 calc R
C20 C 0.3901(19) 0.6176(17) 0.5759(15) 0.039(4) Uani 1 1 d .
H20A H 0.3503 0.5283 0.5466 0.059 Uiso 1 1 calc R
H20B H 0.4488 0.6368 0.6565 0.059 Uiso 1 1 calc R
H20C H 0.4580 0.6419 0.5248 0.059 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O1 Co1 O1 179.998(1) 2_565 .
O1 Co1 N1 89.1(4) 2_565 2_565
O1 Co1 N1 90.9(4) . 2_565
O1 Co1 N1 90.9(4) 2_565 .
O1 Co1 N1 89.1(4) . .
O2 Co1 O1 92.6(4) 2_565 .
O2 Co1 O1 92.6(4) . 2_565
O2 Co1 O1 87.4(4) 2_565 2_565
O2 Co1 O1 87.4(4) . .
O2 Co1 O2 180.0(5) 2_565 .
O2 Co1 N1 89.5(4) . .
O2 Co1 N1 90.5(4) . 2_565
O2 Co1 N1 89.5(4) 2_565 2_565
O2 Co1 N1 90.5(4) 2_565 .
N1 Co1 N1 179.999(2) 2_565 .
C8 O1 Co1 109.1(8) . .
C7 O2 Co1 109.2(8) . .
C1 N1 Co1 121.8(9) . .
C1 N1 C5 119.1(11) . .
C5 N1 Co1 119.1(8) . .
N1 C1 C2 120.7(12) . .
C3 C2 C1 120.7(13) . .
C2 C3 C4 116.8(12) . .
C2 C3 C6 118.7(12) . .
C4 C3 C6 124.5(12) . .
C5 C4 C3 122.4(12) . .
C4 C5 N1 120.1(12) . .
C6 C6 C3 125.0(17) 2_675 .
O2 C7 C8 117.2(10) . .
O2 C7 C12 121.6(11) . .
C8 C7 C12 121.2(11) . .
O1 C8 C7 117.0(11) . .
O1 C8 C9 122.2(12) . .
C7 C8 C9 120.7(11) . .
C8 C9 C13 121.1(12) . .
C10 C9 C8 115.7(12) . .
C10 C9 C13 123.1(13) . .
C9 C10 C11 124.3(13) . .
C10 C11 C17 118.0(13) . .
C12 C11 C10 118.2(13) . .
C12 C11 C17 123.8(13) . .
C11 C12 C7 119.7(13) . .
C9 C13 C14 111.6(12) . .
C9 C13 C15 109.7(12) . .
C15 C13 C14 107.8(13) . .
C16 C13 C9 111.6(12) . .
C16 C13 C14 107.3(13) . .
C16 C13 C15 108.7(13) . .
C11 C17 C20 110.0(12) . .
C18 C17 C11 111.4(12) . .
C18 C17 C19 108.9(15) . .
C18 C17 C20 108.7(14) . .
C19 C17 C11 110.8(12) . .
C19 C17 C20 107.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.886(9) .
Co1 O1 1.886(9) 2_565
Co1 O2 1.884(8) 2_565
Co1 O2 1.884(8) .
Co1 N1 1.928(10) .
Co1 N1 1.928(10) 2_565
O1 C8 1.323(12) .
O2 C7 1.320(12) .
N1 C1 1.312(17) .
N1 C5 1.384(17) .
C1 C2 1.418(19) .
C2 C3 1.36(2) .
C3 C4 1.370(19) .
C3 C6 1.463(19) .
C4 C5 1.352(19) .
C6 C6 1.35(3) 2_675
C7 C8 1.400(19) .
C7 C12 1.401(18) .
C8 C9 1.426(18) .
C9 C10 1.38(2) .
C9 C13 1.51(2) .
C10 C11 1.42(2) .
C11 C12 1.37(2) .
C11 C17 1.52(2) .
C13 C14 1.55(2) .
C13 C15 1.54(2) .
C13 C16 1.48(2) .
C17 C18 1.49(2) .
C17 C19 1.51(2) .
C17 C20 1.55(2) .
