#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341808.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_4341808
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                104.632(5)
_cell_angle_beta                 98.382(7)
_cell_angle_gamma                97.482(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7245(11)
_cell_length_b                   11.1242(7)
_cell_length_c                   11.7352(9)
_cell_measurement_reflns_used    1675
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      64.2625
_cell_measurement_theta_min      3.9120
_cell_volume                     1073.50(18)
_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 0.9975
_diffrn_measured_fraction_theta_max 0.9975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0769
_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            6595
_diffrn_reflns_theta_full        66.17
_diffrn_reflns_theta_max         66.17
_diffrn_reflns_theta_min         3.96
_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    3.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73423
_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    1.237
_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         0.494
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0702
_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          0.1726
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                2832
_reflns_number_total             3618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           1Sat300K
_cod_original_cell_volume        1073.51(18)
_cod_database_code               4341808
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.75
_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 0.0351(3) Uani 1 2 d S
O1 O 1.1027(3) 0.3972(2) 0.8943(2) 0.0389(6) Uani 1 1 d .
O2 O 0.8554(3) 0.4991(2) 0.8652(2) 0.0387(6) Uani 1 1 d .
N1 N 0.8691(4) 0.3517(3) 1.0131(3) 0.0386(8) Uani 1 1 d .
N2 N 0.1924(12) 0.1082(7) 0.2389(8) 0.151(3) Uani 1 1 d .
O3 O 0.3239(8) 0.3092(6) 0.1314(6) 0.147(2) Uani 1 1 d .
C1 C 0.7132(5) 0.3449(4) 1.0042(3) 0.0450(10) Uani 1 1 d .
H1 H 0.6700 0.4155 0.9970 0.054 Uiso 1 1 calc R
C2 C 0.6144(5) 0.2393(4) 1.0051(4) 0.0484(10) Uani 1 1 d .
H2 H 0.5071 0.2396 0.9998 0.058 Uiso 1 1 calc R
C3 C 0.6743(5) 0.1314(4) 1.0138(3) 0.0472(10) Uani 1 1 d .
C4 C 0.8352(6) 0.1414(4) 1.0278(4) 0.0509(11) Uani 1 1 d .
H4 H 0.8816 0.0732 1.0380 0.061 Uiso 1 1 calc R
C5 C 0.9279(5) 0.2499(4) 1.0269(4) 0.0466(10) Uani 1 1 d .
H5 H 1.0362 0.2532 1.0363 0.056 Uiso 1 1 calc R
C6 C 0.5768(6) 0.0116(4) 1.0071(4) 0.0562(12) Uani 1 1 d .
H6 H 0.6292 -0.0547 1.0137 0.067 Uiso 1 1 calc R
C7 C 0.8911(5) 0.4281(3) 0.7680(3) 0.0362(9) Uani 1 1 d .
C8 C 1.0259(5) 0.3735(3) 0.7825(3) 0.0371(9) Uani 1 1 d .
C9 C 1.0740(5) 0.2984(3) 0.6824(3) 0.0425(9) Uani 1 1 d .
C10 C 0.9797(5) 0.2817(4) 0.5726(3) 0.0463(10) Uani 1 1 d .
H10 H 1.0086 0.2322 0.5053 0.056 Uiso 1 1 calc R
C11 C 0.8433(5) 0.3343(3) 0.5553(3) 0.0437(10) Uani 1 1 d .
C12 C 0.7985(5) 0.4077(3) 0.6539(3) 0.0422(9) Uani 1 1 d .
H12 H 0.7083 0.4433 0.6452 0.051 Uiso 1 1 calc R
C13 C 1.2217(6) 0.2410(4) 0.6981(4) 0.0522(11) Uani 1 1 d .
C14 C 1.2512(8) 0.1641(6) 0.5774(5) 0.0812(17) Uani 1 1 d .
H14A H 1.1627 0.0978 0.5400 0.122 Uiso 1 1 calc R
H14B H 1.3442 0.1281 0.5903 0.122 Uiso 1 1 calc R
H14C H 1.2650 0.2183 0.5263 0.122 Uiso 1 1 calc R
C15 C 1.2058(7) 0.1531(5) 0.7771(5) 0.0689(14) Uani 1 1 d .
H15A H 1.1948 0.2002 0.8553 0.103 Uiso 1 1 calc R
H15B H 1.2980 0.1148 0.7838 0.103 Uiso 1 1 calc R
H15C H 1.1147 0.0886 0.7424 0.103 Uiso 1 1 calc R
C16 C 1.3650(6) 0.3452(5) 0.7540(5) 0.0703(14) Uani 1 1 d .
H16A H 1.3746 0.4006 0.7036 0.106 Uiso 1 1 calc R
H16B H 1.4581 0.3081 0.7617 0.106 Uiso 1 1 calc R
H16C H 1.3524 0.3922 0.8317 0.106 Uiso 1 1 calc R
C17 C 0.7490(6) 0.3100(4) 0.4281(4) 0.0514(11) Uani 1 1 d .
C18 C 0.8571(8) 0.3545(7) 0.3506(5) 0.092(2) Uani 1 1 d .
H18A H 0.8935 0.4438 0.3821 0.138 Uiso 1 1 calc R
H18B H 0.8004 0.3364 0.2700 0.138 Uiso 1 1 calc R
H18C H 0.9456 0.3115 0.3510 0.138 Uiso 1 1 calc R
C19 C 0.6868(10) 0.1714(5) 0.3761(5) 0.106(3) Uani 1 1 d .
H19A H 0.7730 0.1259 0.3736 0.159 Uiso 1 1 calc R
H19B H 0.6287 0.1564 0.2964 0.159 Uiso 1 1 calc R
H19C H 0.6188 0.1433 0.4251 0.159 Uiso 1 1 calc R
C20 C 0.6125(9) 0.3794(7) 0.4264(5) 0.100(2) Uani 1 1 d .
H20A H 0.5438 0.3536 0.4761 0.149 Uiso 1 1 calc R
H20B H 0.5557 0.3604 0.3457 0.149 Uiso 1 1 calc R
H20C H 0.6507 0.4685 0.4563 0.149 Uiso 1 1 calc R
C21 C 0.2853(10) -0.0778(6) 0.3002(6) 0.096(2) Uani 1 1 d .
H21A H 0.3461 -0.1166 0.2438 0.144 Uiso 1 1 calc R
H21B H 0.1959 -0.1382 0.3000 0.144 Uiso 1 1 calc R
H21C H 0.3492 -0.0493 0.3790 0.144 Uiso 1 1 calc R
C22 C 0.2334(9) 0.0264(7) 0.2674(6) 0.0906(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
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'
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'
O O 0.0492 0.0322 '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_767 .
O1 Co1 N1 90.07(12) 2_767 2_767
O1 Co1 N1 89.93(12) . 2_767
O1 Co1 N1 89.93(12) 2_767 .
O1 Co1 N1 90.07(12) . .
O2 Co1 O1 92.85(11) 2_767 .
O2 Co1 O1 92.85(11) . 2_767
O2 Co1 O1 87.15(11) 2_767 2_767
O2 Co1 O1 87.15(11) . .
O2 Co1 O2 179.999(1) 2_767 .
O2 Co1 N1 89.22(12) . .
O2 Co1 N1 90.78(12) . 2_767
O2 Co1 N1 89.22(12) 2_767 2_767
O2 Co1 N1 90.78(12) 2_767 .
N1 Co1 N1 180.0 2_767 .
C8 O1 Co1 109.9(2) . .
C7 O2 Co1 109.8(2) . .
C1 N1 Co1 120.9(3) . .
C5 N1 Co1 122.1(3) . .
C5 N1 C1 116.9(3) . .
N1 C1 C2 123.1(4) . .
C1 C2 C3 120.1(4) . .
C2 C3 C6 123.9(4) . .
C4 C3 C2 116.1(4) . .
C4 C3 C6 120.0(4) . .
C5 C4 C3 121.0(4) . .
N1 C5 C4 122.6(4) . .
C6 C6 C3 126.5(6) 2_657 .
O2 C7 C8 117.2(3) . .
O2 C7 C12 121.8(4) . .
C8 C7 C12 121.0(3) . .
O1 C8 C7 116.0(3) . .
O1 C8 C9 123.4(4) . .
C7 C8 C9 120.6(3) . .
C8 C9 C13 120.6(4) . .
C10 C9 C8 116.1(4) . .
C10 C9 C13 123.3(3) . .
C9 C10 C11 124.6(4) . .
C10 C11 C17 119.7(3) . .
C12 C11 C10 118.5(4) . .
C12 C11 C17 121.7(4) . .
C11 C12 C7 119.1(4) . .
C9 C13 C14 111.5(4) . .
C9 C13 C16 110.1(4) . .
C15 C13 C9 110.2(4) . .
C15 C13 C14 107.7(4) . .
C15 C13 C16 109.8(4) . .
C16 C13 C14 107.6(4) . .
C18 C17 C11 108.8(4) . .
C19 C17 C11 109.7(4) . .
C19 C17 C18 109.5(5) . .
C19 C17 C20 108.4(5) . .
C20 C17 C11 112.2(4) . .
C20 C17 C18 108.2(5) . .
N2 C22 C21 178.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.877(3) .
Co1 O1 1.877(3) 2_767
Co1 O2 1.871(3) 2_767
Co1 O2 1.871(3) .
Co1 N1 1.933(3) .
Co1 N1 1.933(3) 2_767
O1 C8 1.327(4) .
O2 C7 1.317(4) .
N1 C1 1.340(5) .
N1 C5 1.339(5) .
N2 C22 1.128(10) .
C1 C2 1.367(5) .
C2 C3 1.391(6) .
C3 C4 1.376(6) .
C3 C6 1.462(5) .
C4 C5 1.366(5) .
C6 C6 1.309(10) 2_657
C7 C8 1.401(6) .
C7 C12 1.407(5) .
C8 C9 1.412(5) .
C9 C10 1.379(6) .
C9 C13 1.519(7) .
C10 C11 1.404(6) .
C11 C12 1.377(6) .
C11 C17 1.535(5) .
C13 C14 1.535(6) .
C13 C15 1.515(7) .
C13 C16 1.529(7) .
C17 C18 1.522(8) .
C17 C19 1.501(7) .
C17 C20 1.502(8) .
C21 C22 1.418(10) .
