#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341809.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_4341809
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'
_chemical_formula_sum            'C38 H48 Co N4 O4'
_chemical_formula_weight         683.73
_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                103.256(6)
_cell_angle_beta                 97.143(5)
_cell_angle_gamma                99.588(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5650(10)
_cell_length_b                   11.039(2)
_cell_length_c                   11.651(3)
_cell_measurement_reflns_used    4011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.56
_cell_volume                     1042.0(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1116
_diffrn_reflns_av_unetI/netI     0.1843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_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            10162
_diffrn_reflns_theta_full        89.08
_diffrn_reflns_theta_max         89.08
_diffrn_reflns_theta_min         7.15
_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    3.527
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.81510
_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    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             363
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0823
_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          0.2121
_refine_ls_wR_factor_ref         0.2442
_reflns_number_gt                2147
_reflns_number_total             4736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           2at100K
_cod_original_cell_volume        1042.0(3)
_cod_database_code               4341809
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 0.0142(7) Uani 1 2 d S
O1 O 0.3964(9) 0.1035(7) 0.1068(7) 0.030(2) Uani 1 1 d .
O2 O 0.6481(9) 0.0027(7) 0.1350(7) 0.030(2) Uani 1 1 d .
N1 N 0.3640(13) -0.1510(9) 0.0157(9) 0.036(3) Uani 1 1 d .
N2 N 0.0671(11) -0.4908(10) 0.0287(9) 0.039(3) Uani 1 1 d .
C1 C 0.4239(15) -0.2509(12) 0.0352(12) 0.037(3) Uani 1 1 d .
H1 H 0.5343 -0.2463 0.0449 0.045 Uiso 1 1 calc R
C2 C 0.3241(14) -0.3601(11) 0.0411(11) 0.033(3) Uani 1 1 d .
H2 H 0.3677 -0.4263 0.0599 0.039 Uiso 1 1 calc R
C3 C 0.1667(16) -0.3710(12) 0.0203(12) 0.039(3) Uani 1 1 d .
C4 C 0.1050(15) -0.2706(12) 0.0072(12) 0.040(3) Uani 1 1 d .
H4 H -0.0056 -0.2768 -0.0005 0.048 Uiso 1 1 calc R
C5 C 0.2015(13) -0.1573(12) 0.0047(12) 0.037(3) Uani 1 1 d .
H5 H 0.1573 -0.0878 -0.0041 0.045 Uiso 1 1 calc R
C6 C 0.4746(13) 0.1252(10) 0.2182(10) 0.025(3) Uani 1 1 d .
C7 C 0.6113(14) 0.0719(10) 0.2317(10) 0.027(3) Uani 1 1 d .
C8 C 0.7067(15) 0.0930(11) 0.3420(11) 0.034(3) Uani 1 1 d .
H8 H 0.7984 0.0586 0.3493 0.041 Uiso 1 1 calc R
C9 C 0.6614(15) 0.1686(11) 0.4445(12) 0.036(3) Uani 1 1 d .
C10 C 0.5225(15) 0.2197(11) 0.4256(12) 0.037(3) Uani 1 1 d .
H10 H 0.4934 0.2700 0.4919 0.044 Uiso 1 1 calc R
C11 C 0.4284(13) 0.2010(11) 0.3181(11) 0.026(3) Uani 1 1 d .
C12 C 0.7542(15) 0.1928(11) 0.5721(11) 0.034(3) Uani 1 1 d .
C13 C 0.6553(18) 0.1509(15) 0.6524(13) 0.056(4) Uani 1 1 d .
H13A H 0.7215 0.1570 0.7271 0.084 Uiso 1 1 calc R
H13B H 0.6012 0.0642 0.6178 0.084 Uiso 1 1 calc R
H13C H 0.5773 0.2035 0.6659 0.084 Uiso 1 1 calc R
C14 C 0.8239(19) 0.3316(12) 0.6159(13) 0.057(4) Uani 1 1 d .
H14A H 0.8769 0.3502 0.6974 0.086 Uiso 1 1 calc R
H14B H 0.7396 0.3786 0.6115 0.086 Uiso 1 1 calc R
H14C H 0.9000 0.3553 0.5671 0.086 Uiso 1 1 calc R
C15 C 0.8955(16) 0.1242(14) 0.5727(14) 0.056(4) Uani 1 1 d .
H15A H 0.9810 0.1692 0.5431 0.084 Uiso 1 1 calc R
H15B H 0.8612 0.0393 0.5224 0.084 Uiso 1 1 calc R
H15C H 0.9330 0.1211 0.6529 0.084 Uiso 1 1 calc R
C16 C 0.2762(15) 0.2610(12) 0.3013(12) 0.037(3) Uani 1 1 d .
C17 C 0.2448(16) 0.3359(15) 0.4220(14) 0.056(4) Uani 1 1 d .
H17A H 0.1584 0.3790 0.4083 0.085 Uiso 1 1 calc R
H17B H 0.3401 0.3972 0.4629 0.085 Uiso 1 1 calc R
H17C H 0.2164 0.2784 0.4701 0.085 Uiso 1 1 calc R
C18 C 0.1369(15) 0.1606(14) 0.2523(15) 0.062(5) Uani 1 1 d .
H18A H 0.1141 0.1147 0.3110 0.092 Uiso 1 1 calc R
H18B H 0.1574 0.1037 0.1827 0.092 Uiso 1 1 calc R
H18C H 0.0463 0.1965 0.2305 0.092 Uiso 1 1 calc R
C19 C 0.3008(17) 0.3499(13) 0.2242(12) 0.049(4) Uani 1 1 d .
H19A H 0.2044 0.3813 0.2089 0.074 Uiso 1 1 calc R
H19B H 0.3263 0.3061 0.1499 0.074 Uiso 1 1 calc R
H19C H 0.3876 0.4197 0.2640 0.074 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
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 179.999(1) 2_655 .
O1 Co1 N1 90.6(4) 2_655 2_655
O1 Co1 N1 89.4(4) . 2_655
O1 Co1 N1 89.4(4) 2_655 .
O1 Co1 N1 90.6(4) . .
O2 Co1 O1 87.0(3) . .
O2 Co1 O1 87.0(3) 2_655 2_655
O2 Co1 O1 93.0(3) . 2_655
O2 Co1 O1 93.0(3) 2_655 .
O2 Co1 O2 179.998(1) . 2_655
O2 Co1 N1 88.7(4) 2_655 .
O2 Co1 N1 91.3(4) 2_655 2_655
O2 Co1 N1 88.7(4) . 2_655
O2 Co1 N1 91.3(4) . .
N1 Co1 N1 179.999(1) 2_655 .
C6 O1 Co1 109.2(7) . .
C7 O2 Co1 109.7(7) . .
C1 N1 Co1 121.8(8) . .
C1 N1 C5 119.2(10) . .
C5 N1 Co1 119.0(8) . .
N2 N2 C3 111.0(14) 2_545 .
N1 C1 C2 121.0(11) . .
C3 C2 C1 120.2(12) . .
C2 C3 N2 117.2(11) . .
C2 C3 C4 119.6(12) . .
C4 C3 N2 122.8(12) . .
C3 C4 C5 121.8(12) . .
N1 C5 C4 117.9(12) . .
O1 C6 C7 116.4(10) . .
O1 C6 C11 123.0(10) . .
C7 C6 C11 120.6(11) . .
O2 C7 C6 117.6(10) . .
O2 C7 C8 120.7(11) . .
C8 C7 C6 121.7(11) . .
C7 C8 C9 118.5(12) . .
C8 C9 C12 122.8(11) . .
C10 C9 C8 117.3(12) . .
C10 C9 C12 119.8(12) . .
C11 C10 C9 124.9(12) . .
C6 C11 C16 120.0(10) . .
C10 C11 C6 116.9(11) . .
C10 C11 C16 123.1(11) . .
C13 C12 C9 112.8(12) . .
C13 C12 C14 110.8(12) . .
C13 C12 C15 107.4(12) . .
C14 C12 C9 107.7(10) . .
C14 C12 C15 106.7(12) . .
C15 C12 C9 111.2(11) . .
C17 C16 C11 111.3(11) . .
C18 C16 C11 109.1(11) . .
C18 C16 C17 106.5(11) . .
C18 C16 C19 112.3(13) . .
C19 C16 C11 109.6(10) . .
C19 C16 C17 108.1(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.898(8) .
Co1 O1 1.898(8) 2_655
Co1 O2 1.885(8) .
Co1 O2 1.885(8) 2_655
Co1 N1 1.927(10) .
Co1 N1 1.927(10) 2_655
O1 C6 1.333(14) .
O2 C7 1.314(13) .
N1 C1 1.344(15) .
N1 C5 1.370(15) .
N2 N2 1.215(19) 2_545
N2 C3 1.480(15) .
C1 C2 1.377(15) .
C2 C3 1.319(17) .
C3 C4 1.336(17) .
C4 C5 1.388(16) .
C6 C7 1.403(13) .
C6 C11 1.411(15) .
C7 C8 1.383(16) .
C8 C9 1.428(17) .
C9 C10 1.414(17) .
C9 C12 1.539(18) .
C10 C11 1.354(17) .
C11 C16 1.569(17) .
C12 C13 1.439(18) .
C12 C14 1.492(16) .
C12 C15 1.531(17) .
C16 C17 1.538(18) .
C16 C18 1.442(17) .
C16 C19 1.482(18) .
