#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341807.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_4341807
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, 2(C2 H3 N), 2(H2 O),'
_chemical_formula_sum            'C44 H60 Co N4 O6'
_chemical_formula_weight         799.89
_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                104.665(7)
_cell_angle_beta                 98.560(8)
_cell_angle_gamma                97.200(7)
_cell_formula_units_Z            1
_cell_length_a                   8.7027(8)
_cell_length_b                   11.1040(9)
_cell_length_c                   11.7255(11)
_cell_measurement_reflns_used    1914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.4750
_cell_measurement_theta_min      3.9480
_cell_volume                     1068.11(17)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0752
_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        60.58
_diffrn_reflns_theta_max         60.58
_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    3.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86262
_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    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0459
_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          0.1313
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                2621
_reflns_number_total             3227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           1Sat100K
_cod_database_code               4341807
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 0.0158(2) Uani 1 2 d S
O1 O -0.1045(2) 0.60200(19) 0.10656(18) 0.0188(5) Uani 1 1 d .
O2 O 0.1460(2) 0.49993(19) 0.13536(18) 0.0182(5) Uani 1 1 d .
N1 N 0.1301(3) 0.6503(2) -0.0108(2) 0.0183(6) Uani 1 1 d .
C1 C 0.0694(4) 0.7525(3) -0.0230(3) 0.0227(8) Uani 1 1 d .
H1 H -0.0392 0.7492 -0.0312 0.027 Uiso 1 1 calc R
C2 C 0.1617(4) 0.8617(3) -0.0238(3) 0.0256(8) Uani 1 1 d .
H2 H 0.1153 0.9308 -0.0322 0.031 Uiso 1 1 calc R
C3 C 0.3244(4) 0.8700(3) -0.0121(3) 0.0220(8) Uani 1 1 d .
C4 C 0.3854(4) 0.7624(3) -0.0031(3) 0.0236(8) Uani 1 1 d .
H4 H 0.4932 0.7628 0.0033 0.028 Uiso 1 1 calc R
C5 C 0.2869(4) 0.6553(3) -0.0037(3) 0.0215(8) Uani 1 1 d .
H5 H 0.3299 0.5837 0.0010 0.026 Uiso 1 1 calc R
C6 C 0.4222(4) 0.9904(3) -0.0046(3) 0.0253(8) Uani 1 1 d .
H6 H 0.3711 1.0588 -0.0064 0.030 Uiso 1 1 calc R
C7 C 0.1100(4) 0.5709(3) 0.2341(3) 0.0171(7) Uani 1 1 d .
C8 C -0.0273(4) 0.6264(3) 0.2187(3) 0.0174(7) Uani 1 1 d .
C9 C -0.0753(4) 0.7018(3) 0.3197(3) 0.0216(7) Uani 1 1 d .
C10 C 0.0195(4) 0.7181(3) 0.4304(3) 0.0245(8) Uani 1 1 d .
H10 H -0.0101 0.7669 0.4979 0.029 Uiso 1 1 calc R
C11 C 0.1578(4) 0.6654(3) 0.4475(3) 0.0221(8) Uani 1 1 d .
C12 C 0.2024(4) 0.5925(3) 0.3481(3) 0.0215(7) Uani 1 1 d .
H12 H 0.2937 0.5576 0.3567 0.026 Uiso 1 1 calc R
C13 C -0.2260(4) 0.7589(3) 0.3041(3) 0.0273(8) Uani 1 1 d .
C14 C -0.2558(5) 0.8357(4) 0.4245(3) 0.0421(10) Uani 1 1 d .
H14A H -0.2640 0.7825 0.4771 0.063 Uiso 1 1 calc R
H14B H -0.3521 0.8683 0.4118 0.063 Uiso 1 1 calc R
H14C H -0.1698 0.9047 0.4602 0.063 Uiso 1 1 calc R
C15 C -0.2118(5) 0.8471(3) 0.2227(3) 0.0355(9) Uani 1 1 d .
H15A H -0.1225 0.9132 0.2580 0.053 Uiso 1 1 calc R
H15B H -0.3058 0.8835 0.2142 0.053 Uiso 1 1 calc R
H15C H -0.1982 0.7998 0.1453 0.053 Uiso 1 1 calc R
C16 C -0.3700(4) 0.6535(4) 0.2475(4) 0.0370(9) Uani 1 1 d .
H16A H -0.3597 0.6092 0.1681 0.056 Uiso 1 1 calc R
H16B H -0.4643 0.6900 0.2435 0.056 Uiso 1 1 calc R
H16C H -0.3758 0.5955 0.2958 0.056 Uiso 1 1 calc R
C17 C 0.2510(4) 0.6903(3) 0.5755(3) 0.0269(8) Uani 1 1 d .
C18 C 0.3151(6) 0.8314(4) 0.6274(4) 0.0495(12) Uani 1 1 d .
H18A H 0.3836 0.8583 0.5782 0.074 Uiso 1 1 calc R
H18B H 0.3731 0.8468 0.7075 0.074 Uiso 1 1 calc R
H18C H 0.2290 0.8776 0.6291 0.074 Uiso 1 1 calc R
C19 C 0.1439(5) 0.6455(4) 0.6543(3) 0.0430(11) Uani 1 1 d .
H19A H 0.0591 0.6930 0.6594 0.065 Uiso 1 1 calc R
H19B H 0.2039 0.6580 0.7332 0.065 Uiso 1 1 calc R
H19C H 0.1017 0.5574 0.6196 0.065 Uiso 1 1 calc R
C20 C 0.3911(5) 0.6201(4) 0.5775(4) 0.0451(11) Uani 1 1 d .
H20A H 0.3539 0.5309 0.5454 0.068 Uiso 1 1 calc R
H20B H 0.4464 0.6374 0.6587 0.068 Uiso 1 1 calc R
H20C H 0.4611 0.6478 0.5297 0.068 Uiso 1 1 calc R
N2 N 0.8079(6) 0.8902(4) 0.7561(4) 0.0758(14) Uani 1 1 d .
C21 C 0.7174(6) 1.0832(4) 0.6993(4) 0.0492(11) Uani 1 1 d .
H21A H 0.6780 1.0617 0.6145 0.074 Uiso 1 1 calc R
H21B H 0.8053 1.1513 0.7208 0.074 Uiso 1 1 calc R
H21C H 0.6356 1.1089 0.7419 0.074 Uiso 1 1 calc R
C22 C 0.7674(6) 0.9751(4) 0.7304(4) 0.0456(11) Uani 1 1 d .
O3 O 0.3244(4) 0.3031(3) 0.1303(3) 0.0629(9) Uani 1 1 d G
H3A H 0.2930 0.2642 0.1786 0.094 Uiso 1 1 d G
H3B H 0.2823 0.3689 0.1355 0.094 Uiso 1 1 d G
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
O2 Co1 O2 180.0 2_565 .
O2 Co1 O1 92.74(9) 2_565 .
O2 Co1 O1 87.26(9) . .
O2 Co1 O1 87.26(9) 2_565 2_565
O2 Co1 O1 92.74(9) . 2_565
O1 Co1 O1 179.999(1) . 2_565
O2 Co1 N1 89.11(10) 2_565 2_565
O2 Co1 N1 90.89(10) . 2_565
O1 Co1 N1 90.19(10) . 2_565
O1 Co1 N1 89.81(10) 2_565 2_565
O2 Co1 N1 90.89(10) 2_565 .
O2 Co1 N1 89.11(10) . .
O1 Co1 N1 89.81(10) . .
O1 Co1 N1 90.19(10) 2_565 .
N1 Co1 N1 180.0 2_565 .
C8 O1 Co1 110.20(19) . .
C7 O2 Co1 109.91(19) . .
C1 N1 C5 118.0(3) . .
C1 N1 Co1 121.9(2) . .
C5 N1 Co1 120.1(2) . .
N1 C1 C2 122.2(3) . .
C1 C2 C3 120.5(3) . .
C4 C3 C2 116.7(3) . .
C4 C3 C6 123.6(3) . .
C2 C3 C6 119.6(3) . .
C5 C4 C3 120.2(3) . .
N1 C5 C4 122.3(3) . .
C6 C6 C3 125.3(4) 2_675 .
O2 C7 C12 122.5(3) . .
O2 C7 C8 116.6(3) . .
C12 C7 C8 120.8(3) . .
O1 C8 C9 123.9(3) . .
O1 C8 C7 115.9(3) . .
C9 C8 C7 120.2(3) . .
C10 C9 C8 116.4(3) . .
C10 C9 C13 123.2(3) . .
C8 C9 C13 120.4(3) . .
C9 C10 C11 124.4(3) . .
C12 C11 C10 118.3(3) . .
C12 C11 C17 122.8(3) . .
C10 C11 C17 118.9(3) . .
C11 C12 C7 120.0(3) . .
C14 C13 C9 111.6(3) . .
C14 C13 C15 108.1(3) . .
C9 C13 C15 109.8(3) . .
C14 C13 C16 107.7(3) . .
C9 C13 C16 110.3(3) . .
C15 C13 C16 109.3(3) . .
C18 C17 C20 107.8(3) . .
C18 C17 C19 110.1(3) . .
C20 C17 C19 107.9(3) . .
C18 C17 C11 109.6(3) . .
C20 C17 C11 111.6(3) . .
C19 C17 C11 109.8(3) . .
N2 C22 C21 179.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.880(2) 2_565
Co1 O2 1.880(2) .
Co1 O1 1.884(2) .
Co1 O1 1.884(2) 2_565
Co1 N1 1.939(3) 2_565
Co1 N1 1.939(3) .
O1 C8 1.328(4) .
O2 C7 1.329(4) .
N1 C1 1.341(4) .
N1 C5 1.347(4) .
C1 C2 1.371(5) .
C2 C3 1.391(5) .
C3 C4 1.388(5) .
C3 C6 1.467(5) .
C4 C5 1.374(5) .
C6 C6 1.328(7) 2_675
C7 C12 1.400(5) .
C7 C8 1.420(5) .
C8 C9 1.418(5) .
C9 C10 1.386(5) .
C9 C13 1.534(5) .
C10 C11 1.412(5) .
C11 C12 1.379(5) .
C11 C17 1.535(5) .
C13 C14 1.531(5) .
C13 C15 1.537(5) .
C13 C16 1.540(5) .
C17 C18 1.527(5) .
C17 C20 1.529(5) .
C17 C19 1.530(5) .
N2 C22 1.139(6) .
C21 C22 1.438(6) .
