#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341806.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_4341806
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     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.578(6)
_cell_angle_beta                 98.186(9)
_cell_angle_gamma                97.789(8)
_cell_formula_units_Z            1
_cell_length_a                   8.7618(12)
_cell_length_b                   11.1934(8)
_cell_length_c                   11.7919(8)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      64.2680
_cell_measurement_theta_min      3.9050
_cell_volume                     1089.98(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      300(2)
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6607
_diffrn_reflns_theta_full        65.85
_diffrn_reflns_theta_max         65.85
_diffrn_reflns_theta_min         3.94
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.039
_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         0.434
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1051
_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          0.1856
_refine_ls_wR_factor_ref         0.1999
_reflns_number_gt                2847
_reflns_number_total             3623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           1at300k
_cod_original_cell_volume        1089.97(18)
_cod_database_code               4341806
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
#END Tags that were not found in dictionaries
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 1.0000 0.5000 1.0000 0.0352(12) Uani 1 2 d S
O1 O 1.1135(14) 0.3903(9) 0.8865(9) 0.046(3) Uani 1 1 d .
O2 O 0.8398(15) 0.4997(9) 0.8527(10) 0.052(3) Uani 1 1 d .
N1 N 0.853(2) 0.3396(12) 1.0161(11) 0.055(4) Uani 1 1 d .
C1 C 0.7101(19) 0.3464(15) 1.0049(15) 0.039(4) Uani 1 1 d .
H1 H 0.6711 0.4180 0.9981 0.047 Uiso 1 1 calc R
C2 C 0.618(2) 0.2373(15) 1.0039(16) 0.047(4) Uani 1 1 d .
H2 H 0.5108 0.2349 0.9976 0.057 Uiso 1 1 calc R
C3 C 0.675(2) 0.1314(14) 1.0115(14) 0.041(4) Uani 1 1 d .
C4 C 0.832(2) 0.1393(16) 1.0267(16) 0.051(5) Uani 1 1 d .
H4 H 0.8762 0.0711 1.0375 0.061 Uiso 1 1 calc R
C5 C 0.929(2) 0.2492(15) 1.0263(16) 0.043(4) Uani 1 1 d .
H5 H 1.0369 0.2570 1.0328 0.052 Uiso 1 1 calc R
C6 C 0.579(2) 0.0095(16) 1.0073(17) 0.056(5) Uani 1 1 d .
H6 H 0.6302 -0.0565 1.0150 0.068 Uiso 1 1 calc R
C7 C 0.8883(18) 0.4284(12) 0.7683(12) 0.035(4) Uani 1 1 d .
C8 C 1.0284(17) 0.3750(12) 0.7832(12) 0.035(4) Uani 1 1 d .
C9 C 1.074(2) 0.2961(14) 0.6811(15) 0.042(4) Uani 1 1 d .
C10 C 0.979(2) 0.2809(16) 0.5738(14) 0.048(5) Uani 1 1 d .
H10 H 1.0060 0.2305 0.5066 0.057 Uiso 1 1 calc R
C11 C 0.842(2) 0.3353(13) 0.5557(14) 0.041(4) Uani 1 1 d .
C12 C 0.798(2) 0.4076(15) 0.6536(15) 0.045(4) Uani 1 1 d .
H12 H 0.7085 0.4430 0.6444 0.055 Uiso 1 1 calc R
C13 C 1.220(2) 0.2421(17) 0.6962(14) 0.048(4) Uani 1 1 d .
C14 C 1.252(3) 0.166(2) 0.5717(19) 0.080(7) Uani 1 1 d .
H14A H 1.1559 0.1410 0.5143 0.119 Uiso 1 1 calc R
H14B H 1.2917 0.0919 0.5806 0.119 Uiso 1 1 calc R
H14C H 1.3274 0.2171 0.5447 0.119 Uiso 1 1 calc R
C15 C 1.362(3) 0.343(2) 0.7514(19) 0.066(6) Uani 1 1 d .
H15A H 1.3740 0.3976 0.7013 0.099 Uiso 1 1 calc R
H15B H 1.4532 0.3045 0.7595 0.099 Uiso 1 1 calc R
H15C H 1.3494 0.3899 0.8286 0.099 Uiso 1 1 calc R
C16 C 1.202(3) 0.153(2) 0.775(2) 0.075(7) Uani 1 1 d .
H16A H 1.2522 0.1963 0.8557 0.112 Uiso 1 1 calc R
H16B H 1.2507 0.0821 0.7464 0.112 Uiso 1 1 calc R
H16C H 1.0931 0.1247 0.7726 0.112 Uiso 1 1 calc R
C17 C 0.748(3) 0.3098(15) 0.4279(15) 0.051(5) Uani 1 1 d .
C18 C 0.617(3) 0.384(3) 0.426(2) 0.097(10) Uani 1 1 d .
H18A H 0.5480 0.3623 0.4772 0.145 Uiso 1 1 calc R
H18B H 0.5593 0.3646 0.3463 0.145 Uiso 1 1 calc R
H18C H 0.6596 0.4720 0.4541 0.145 Uiso 1 1 calc R
C19 C 0.687(4) 0.1741(19) 0.376(2) 0.109(12) Uani 1 1 d .
H19A H 0.7731 0.1294 0.3702 0.164 Uiso 1 1 calc R
H19B H 0.6262 0.1602 0.2979 0.164 Uiso 1 1 calc R
H19C H 0.6224 0.1446 0.4260 0.164 Uiso 1 1 calc R
C20 C 0.853(3) 0.351(3) 0.350(2) 0.095(9) Uani 1 1 d .
H20A H 0.9088 0.4350 0.3893 0.142 Uiso 1 1 calc R
H20B H 0.7910 0.3503 0.2758 0.142 Uiso 1 1 calc R
H20C H 0.9266 0.2957 0.3355 0.142 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 180.0(5) 2_767 .
O1 Co1 O2 88.1(4) 2_767 2_767
O1 Co1 O2 91.9(4) . 2_767
O1 Co1 O2 91.9(4) 2_767 .
O1 Co1 O2 88.1(4) . .
O1 Co1 N1 91.6(5) . .
O1 Co1 N1 91.6(5) 2_767 2_767
O1 Co1 N1 88.4(5) 2_767 .
O1 Co1 N1 88.4(5) . 2_767
O2 Co1 O2 180.0(6) . 2_767
O2 Co1 N1 89.0(5) 2_767 2_767
O2 Co1 N1 91.0(5) . 2_767
O2 Co1 N1 91.0(5) 2_767 .
O2 Co1 N1 89.0(5) . .
N1 Co1 N1 180.0(10) . 2_767
C8 O1 Co1 103.0(10) . .
C7 O2 Co1 101.8(10) . .
C1 N1 Co1 114.4(11) . .
C1 N1 C5 132.4(15) . .
C5 N1 Co1 113.0(13) . .
N1 C1 C2 112.7(15) . .
C1 C2 C3 123.7(17) . .
C2 C3 C6 125.6(17) . .
C4 C3 C2 116.9(15) . .
C4 C3 C6 117.5(16) . .
C3 C4 C5 120.6(17) . .
N1 C5 C4 113.7(16) . .
C6 C6 C3 123(2) 2_657 .
O2 C7 C8 124.5(13) . .
O2 C7 C12 115.1(15) . .
C12 C7 C8 120.4(13) . .
O1 C8 C7 122.5(13) . .
O1 C8 C9 117.3(14) . .
C7 C8 C9 120.1(13) . .
C8 C9 C13 120.2(14) . .
C10 C9 C8 115.2(16) . .
C10 C9 C13 124.5(15) . .
C9 C10 C11 126.0(15) . .
C10 C11 C17 119.5(15) . .
C12 C11 C10 118.3(15) . .
C12 C11 C17 122.2(17) . .
C11 C12 C7 120.0(17) . .
C9 C13 C14 111.4(16) . .
C9 C13 C15 111.8(15) . .
C9 C13 C16 109.4(16) . .
C15 C13 C14 106.3(17) . .
C15 C13 C16 109.4(17) . .
C16 C13 C14 108.6(16) . .
C18 C17 C11 111.5(16) . .
C19 C17 C11 110.5(14) . .
C19 C17 C18 111(2) . .
C19 C17 C20 108(2) . .
C20 C17 C11 109.7(17) . .
C20 C17 C18 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.042(12) .
Co1 O1 2.042(12) 2_767
Co1 O2 2.071(13) 2_767
Co1 O2 2.071(13) .
Co1 N1 2.128(14) 2_767
Co1 N1 2.128(14) .
O1 C8 1.292(15) .
O2 C7 1.274(15) .
N1 C1 1.26(2) .
N1 C5 1.30(2) .
C1 C2 1.36(2) .
C2 C3 1.36(2) .
C3 C4 1.35(3) .
C3 C6 1.49(2) .
C4 C5 1.40(2) .
C6 C6 1.36(4) 2_657
C7 C8 1.444(18) .
C7 C12 1.41(2) .
C8 C9 1.45(2) .
C9 C10 1.37(2) .
C9 C13 1.49(3) .
C10 C11 1.43(3) .
C11 C12 1.37(2) .
C11 C17 1.55(2) .
C13 C14 1.59(2) .
C13 C15 1.51(3) .
C13 C16 1.53(3) .
C17 C18 1.51(3) .
C17 C19 1.48(3) .
C17 C20 1.50(3) .
