#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341811.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_4341811
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         'C38 H48 Co N4 O4, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C42 H58 Co N6 O6'
_chemical_formula_weight         801.87
_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                103.247(6)
_cell_angle_beta                 97.139(6)
_cell_angle_gamma                99.591(5)
_cell_formula_units_Z            1
_cell_length_a                   8.5902(15)
_cell_length_b                   11.072(2)
_cell_length_c                   11.686(2)
_cell_measurement_reflns_used    4032
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.01
_cell_measurement_theta_min      6.44
_cell_volume                     1051.4(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1120
_diffrn_reflns_av_unetI/netI     0.2878
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10242
_diffrn_reflns_theta_full        89.86
_diffrn_reflns_theta_max         89.86
_diffrn_reflns_theta_min         7.13
_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    3.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81632
_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    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             427
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0683
_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          0.1657
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                2187
_reflns_number_total             4813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           2Sat100K
_cod_database_code               4341811
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 0.5000 0.0000 0.0000 0.0150(3) Uani 1 2 d S
O1 O 0.3971(4) 0.1028(3) 0.1058(3) 0.0326(8) Uani 1 1 d .
O2 O 0.6464(4) 0.0015(3) 0.1342(3) 0.0306(8) Uani 1 1 d .
O3 O 0.8404(10) 0.8278(10) 0.1365(12) 0.185(3) Uani 1 1 d G
H3A H 0.8231 0.9025 0.1450 0.277 Uiso 1 1 d G
H3B H 0.7574 0.7792 0.1450 0.277 Uiso 1 1 d G
N1 N 0.3637(5) -0.1506(4) 0.0162(3) 0.0332(10) Uani 1 1 d .
N2 N 0.0683(4) -0.4897(4) 0.0288(4) 0.0417(11) Uani 1 1 d .
N3 N 0.6996(9) 0.6141(6) 0.2264(8) 0.114(3) Uani 1 1 d .
C1 C 0.4235(6) -0.2512(5) 0.0368(4) 0.0383(12) Uani 1 1 d .
H1 H 0.5340 -0.2450 0.0476 0.046 Uiso 1 1 calc R
C2 C 0.3280(6) -0.3616(5) 0.0422(5) 0.0381(13) Uani 1 1 d .
H2 H 0.3724 -0.4288 0.0569 0.046 Uiso 1 1 calc R
C3 C 0.1652(6) -0.3699(5) 0.0253(4) 0.0375(12) Uani 1 1 d .
C4 C 0.1011(6) -0.2692(5) 0.0109(5) 0.0387(13) Uani 1 1 d .
H4 H -0.0088 -0.2734 0.0045 0.046 Uiso 1 1 calc R
C5 C 0.2041(6) -0.1586(5) 0.0059(4) 0.0375(12) Uani 1 1 d .
H5 H 0.1613 -0.0893 -0.0047 0.045 Uiso 1 1 calc R
C6 C 0.4751(5) 0.1265(4) 0.2179(4) 0.0280(11) Uani 1 1 d .
C7 C 0.6130(6) 0.0729(4) 0.2327(4) 0.0295(11) Uani 1 1 d .
C8 C 0.7046(6) 0.0950(4) 0.3443(4) 0.0324(11) Uani 1 1 d .
H8 H 0.7956 0.0604 0.3524 0.039 Uiso 1 1 calc R
C9 C 0.6623(6) 0.1676(4) 0.4434(4) 0.0323(11) Uani 1 1 d .
C10 C 0.5240(6) 0.2198(4) 0.4274(5) 0.0362(12) Uani 1 1 d .
H10 H 0.4961 0.2693 0.4945 0.043 Uiso 1 1 calc R
C11 C 0.4279(5) 0.2019(4) 0.3185(4) 0.0301(11) Uani 1 1 d .
C12 C 0.7550(6) 0.1919(5) 0.5708(4) 0.0340(12) Uani 1 1 d .
C13 C 0.6438(6) 0.1441(5) 0.6518(5) 0.0499(15) Uani 1 1 d .
H13A H 0.7048 0.1536 0.7291 0.075 Uiso 1 1 calc R
H13B H 0.5961 0.0564 0.6172 0.075 Uiso 1 1 calc R
H13C H 0.5611 0.1926 0.6597 0.075 Uiso 1 1 calc R
C14 C 0.8237(7) 0.3354(5) 0.6195(5) 0.0572(17) Uani 1 1 d .
H14A H 0.8813 0.3517 0.6991 0.086 Uiso 1 1 calc R
H14B H 0.7376 0.3807 0.6205 0.086 Uiso 1 1 calc R
H14C H 0.8949 0.3631 0.5693 0.086 Uiso 1 1 calc R
C15 C 0.8961(7) 0.1219(6) 0.5727(5) 0.0580(17) Uani 1 1 d .
H15A H 0.9717 0.1540 0.5275 0.087 Uiso 1 1 calc R
H15B H 0.8566 0.0329 0.5381 0.087 Uiso 1 1 calc R
H15C H 0.9476 0.1352 0.6536 0.087 Uiso 1 1 calc R
C16 C 0.2798(6) 0.2635(5) 0.3033(5) 0.0398(13) Uani 1 1 d .
C17 C 0.2515(7) 0.3395(6) 0.4234(5) 0.0550(16) Uani 1 1 d .
H17A H 0.1527 0.3684 0.4123 0.083 Uiso 1 1 calc R
H17B H 0.3382 0.4111 0.4553 0.083 Uiso 1 1 calc R
H17C H 0.2458 0.2866 0.4780 0.083 Uiso 1 1 calc R
C18 C 0.1304(6) 0.1548(5) 0.2476(5) 0.0514(15) Uani 1 1 d .
H18A H 0.1065 0.1077 0.3049 0.077 Uiso 1 1 calc R
H18B H 0.1525 0.0995 0.1780 0.077 Uiso 1 1 calc R
H18C H 0.0402 0.1906 0.2256 0.077 Uiso 1 1 calc R
C19 C 0.3018(6) 0.3500(5) 0.2238(5) 0.0463(14) Uani 1 1 d .
H19A H 0.2096 0.3877 0.2154 0.069 Uiso 1 1 calc R
H19B H 0.3147 0.3029 0.1469 0.069 Uiso 1 1 calc R
H19C H 0.3954 0.4153 0.2577 0.069 Uiso 1 1 calc R
C20 C 0.7897(8) 0.4238(6) 0.2922(6) 0.0688(19) Uani 1 1 d .
H20A H 0.7125 0.3475 0.2535 0.103 Uiso 1 1 calc R
H20B H 0.7977 0.4383 0.3771 0.103 Uiso 1 1 calc R
H20C H 0.8922 0.4155 0.2702 0.103 Uiso 1 1 calc R
C21 C 0.7389(8) 0.5309(7) 0.2551(6) 0.0685(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 '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 2_655 .
O1 Co1 N1 90.43(15) 2_655 2_655
O1 Co1 N1 89.57(15) . 2_655
O1 Co1 N1 89.57(15) 2_655 .
O1 Co1 N1 90.43(15) . .
O2 Co1 O1 92.81(14) . 2_655
O2 Co1 O1 92.81(14) 2_655 .
O2 Co1 O1 87.19(14) 2_655 2_655
O2 Co1 O1 87.19(14) . .
O2 Co1 O2 180.0 . 2_655
O2 Co1 N1 89.16(15) . 2_655
O2 Co1 N1 90.84(15) . .
O2 Co1 N1 90.84(15) 2_655 2_655
O2 Co1 N1 89.16(15) 2_655 .
N1 Co1 N1 180.00(14) . 2_655
C6 O1 Co1 109.9(3) . .
C7 O2 Co1 110.5(3) . .
C1 N1 Co1 121.9(3) . .
C5 N1 Co1 120.0(3) . .
C5 N1 C1 118.0(4) . .
N2 N2 C3 112.7(5) 2_545 .
N1 C1 C2 122.8(5) . .
C3 C2 C1 118.1(5) . .
C2 C3 N2 116.2(4) . .
C4 C3 N2 122.8(4) . .
C4 C3 C2 120.9(4) . .
C3 C4 C5 118.6(5) . .
N1 C5 C4 121.4(5) . .
O1 C6 C7 116.2(4) . .
O1 C6 C11 123.7(4) . .
C7 C6 C11 120.1(4) . .
O2 C7 C6 116.1(4) . .
O2 C7 C8 123.2(4) . .
C8 C7 C6 120.6(5) . .
C9 C8 C7 120.6(5) . .
C8 C9 C10 118.1(5) . .
C8 C9 C12 123.4(4) . .
C10 C9 C12 118.4(4) . .
C11 C10 C9 124.1(5) . .
C6 C11 C16 120.7(4) . .
C10 C11 C6 116.3(4) . .
C10 C11 C16 122.9(4) . .
C9 C12 C13 110.3(4) . .
C9 C12 C14 108.8(4) . .
C9 C12 C15 111.6(4) . .
C13 C12 C14 110.6(4) . .
C13 C12 C15 107.4(4) . .
C15 C12 C14 108.1(4) . .
C11 C16 C18 107.8(4) . .
C17 C16 C11 111.5(4) . .
C17 C16 C18 108.6(4) . .
C19 C16 C11 110.3(4) . .
C19 C16 C17 108.5(5) . .
C19 C16 C18 110.0(5) . .
N3 C21 C20 179.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.889(3) 2_655
Co1 O1 1.889(3) .
Co1 O2 1.880(3) 2_655
Co1 O2 1.880(3) .
Co1 N1 1.933(4) .
Co1 N1 1.933(4) 2_655
O1 C6 1.341(5) .
O2 C7 1.332(5) .
N1 C1 1.358(6) .
N1 C5 1.347(6) .
N2 N2 1.236(7) 2_545
N2 C3 1.456(6) .
N3 C21 1.137(8) .
C1 C2 1.373(6) .
C2 C3 1.372(7) .
C3 C4 1.357(7) .
C4 C5 1.404(6) .
C6 C7 1.419(7) .
C6 C11 1.424(6) .
C7 C8 1.384(7) .
C8 C9 1.376(6) .
C9 C10 1.415(7) .
C9 C12 1.541(7) .
C10 C11 1.382(7) .
C11 C16 1.550(7) .
C12 C13 1.542(7) .
C12 C14 1.545(7) .
C12 C15 1.544(7) .
C16 C17 1.533(7) .
C16 C18 1.561(7) .
C16 C19 1.486(7) .
C20 C21 1.464(9) .
