#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341812.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_4341812
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                103.208(5)
_cell_angle_beta                 96.996(6)
_cell_angle_gamma                100.004(5)
_cell_formula_units_Z            1
_cell_length_a                   8.6043(6)
_cell_length_b                   11.1246(5)
_cell_length_c                   11.7325(8)
_cell_measurement_reflns_used    2325
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      65.0835
_cell_measurement_theta_min      4.9312
_cell_volume                     1061.31(12)
_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
;
SHELXH, 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 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_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  0.0543
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6462
_diffrn_reflns_theta_full        66.88
_diffrn_reflns_theta_max         66.88
_diffrn_reflns_theta_min         3.93
_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    3.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53301
_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    1.255
_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         0.453
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0616
_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          0.1561
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                2942
_reflns_number_total             3599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502471v_si_002.cif
_cod_data_source_block           2Sat300K
_cod_original_cell_volume        1061.31(11)
_cod_database_code               4341812
#BEGIN Tags that were not found in dictionaries:
_reflns_odcompleteness_completeness 99.85
_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 0.5000 0.0000 0.5000 0.0344(2) Uani 1 2 d S
O1 O 0.3989(2) 0.1027(2) 0.6053(2) 0.0380(5) Uani 1 1 d .
O2 O 0.6445(2) 0.00225(19) 0.6338(2) 0.0383(5) Uani 1 1 d .
O3 O 0.1604(9) 0.1680(8) 0.3650(9) 0.207(3) Uani 1 1 d .
N1 N 0.6377(3) 0.1519(2) 0.4821(3) 0.0383(6) Uani 1 1 d .
N2 N 0.9335(3) 0.4889(3) 0.4714(3) 0.0556(9) Uani 1 1 d .
N3 N 0.2998(10) 0.3869(7) 0.2750(9) 0.169(3) Uani 1 1 d .
C1 C 0.5786(4) 0.2503(3) 0.4626(3) 0.0448(8) Uani 1 1 d .
H1 H 0.4683 0.2440 0.4522 0.054 Uiso 1 1 calc R
C2 C 0.6747(4) 0.3599(3) 0.4573(4) 0.0512(9) Uani 1 1 d .
H2 H 0.6303 0.4264 0.4423 0.061 Uiso 1 1 calc R
C3 C 0.8367(4) 0.3701(3) 0.4743(3) 0.0468(9) Uani 1 1 d .
C4 C 0.8976(4) 0.2677(3) 0.4904(4) 0.0489(9) Uani 1 1 d .
H4 H 1.0073 0.2713 0.4989 0.059 Uiso 1 1 calc R
C5 C 0.7947(4) 0.1606(3) 0.4937(3) 0.0457(8) Uani 1 1 d .
H5 H 0.8363 0.0914 0.5045 0.055 Uiso 1 1 calc R
C6 C 0.4747(3) 0.1268(3) 0.7142(3) 0.0353(7) Uani 1 1 d .
C7 C 0.6098(3) 0.0735(3) 0.7307(3) 0.0361(7) Uani 1 1 d .
C8 C 0.7008(4) 0.0944(3) 0.8422(3) 0.0420(8) Uani 1 1 d .
H8 H 0.7906 0.0591 0.8504 0.050 Uiso 1 1 calc R
C9 C 0.6590(4) 0.1669(3) 0.9407(3) 0.0428(8) Uani 1 1 d .
C10 C 0.5228(4) 0.2191(3) 0.9235(3) 0.0455(8) Uani 1 1 d .
H10 H 0.4944 0.2683 0.9899 0.055 Uiso 1 1 calc R
C11 C 0.4285(4) 0.2024(3) 0.8147(3) 0.0408(8) Uani 1 1 d .
C12 C 0.7510(4) 0.1914(3) 1.0662(3) 0.0483(9) Uani 1 1 d .
C13 C 0.8206(7) 0.3320(5) 1.1150(5) 0.0944(19) Uani 1 1 d .
H13A H 0.8844 0.3615 1.0613 0.142 Uiso 1 1 calc R
H13B H 0.8862 0.3466 1.1911 0.142 Uiso 1 1 calc R
H13C H 0.7351 0.3768 1.1234 0.142 Uiso 1 1 calc R
C14 C 0.8898(6) 0.1219(6) 1.0688(5) 0.0923(18) Uani 1 1 d .
H14A H 0.8493 0.0331 1.0353 0.138 Uiso 1 1 calc R
H14B H 0.9412 0.1360 1.1495 0.138 Uiso 1 1 calc R
H14C H 0.9657 0.1531 1.0234 0.138 Uiso 1 1 calc R
C15 C 0.6428(6) 0.1464(6) 1.1468(4) 0.0812(15) Uani 1 1 d .
H15A H 0.5588 0.1930 1.1525 0.122 Uiso 1 1 calc R
H15B H 0.7039 0.1594 1.2243 0.122 Uiso 1 1 calc R
H15C H 0.5970 0.0581 1.1148 0.122 Uiso 1 1 calc R
C16 C 0.2824(4) 0.2598(4) 0.8000(4) 0.0501(9) Uani 1 1 d .
C17 C 0.2535(6) 0.3339(5) 0.9195(5) 0.0751(13) Uani 1 1 d .
H17A H 0.2358 0.2781 0.9704 0.113 Uiso 1 1 calc R
H17B H 0.1612 0.3699 0.9074 0.113 Uiso 1 1 calc R
H17C H 0.3454 0.4001 0.9559 0.113 Uiso 1 1 calc R
C18 C 0.1343(4) 0.1546(4) 0.7443(5) 0.0670(12) Uani 1 1 d .
H18A H 0.1477 0.1102 0.6669 0.100 Uiso 1 1 calc R
H18B H 0.0412 0.1908 0.7374 0.100 Uiso 1 1 calc R
H18C H 0.1213 0.0969 0.7937 0.100 Uiso 1 1 calc R
C19 C 0.3054(5) 0.3501(4) 0.7202(5) 0.0673(12) Uani 1 1 d .
H19A H 0.3953 0.4181 0.7569 0.101 Uiso 1 1 calc R
H19B H 0.2108 0.3837 0.7088 0.101 Uiso 1 1 calc R
H19C H 0.3246 0.3055 0.6447 0.101 Uiso 1 1 calc R
C20 C 0.2114(7) 0.5706(6) 0.2095(6) 0.0961(18) Uani 1 1 d .
H20A H 0.1517 0.5416 0.1302 0.144 Uiso 1 1 calc R
H20B H 0.3040 0.6337 0.2115 0.144 Uiso 1 1 calc R
H20C H 0.1453 0.6061 0.2627 0.144 Uiso 1 1 calc R
C21 C 0.2599(8) 0.4690(7) 0.2445(7) 0.101(2) 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 180.00(12) . 2_656
O1 Co1 N1 89.41(10) . .
O1 Co1 N1 90.59(10) 2_656 .
O1 Co1 N1 90.59(10) . 2_656
O1 Co1 N1 89.41(10) 2_656 2_656
O2 Co1 O1 93.35(9) . 2_656
O2 Co1 O1 93.35(9) 2_656 .
O2 Co1 O1 86.65(9) . .
O2 Co1 O1 86.65(9) 2_656 2_656
O2 Co1 O2 180.0 . 2_656
O2 Co1 N1 89.76(10) 2_656 2_656
O2 Co1 N1 90.24(10) 2_656 .
O2 Co1 N1 89.76(10) . .
O2 Co1 N1 90.24(10) . 2_656
N1 Co1 N1 180.0 . 2_656
C6 O1 Co1 110.34(19) . .
C7 O2 Co1 110.20(19) . .
C1 N1 Co1 121.8(2) . .
C5 N1 Co1 119.7(2) . .
C5 N1 C1 118.4(3) . .
N2 N2 C3 113.4(4) 2_766 .
N1 C1 C2 122.3(3) . .
C3 C2 C1 119.0(4) . .
C2 C3 N2 117.0(3) . .
C2 C3 C4 118.9(3) . .
C4 C3 N2 124.1(3) . .
C5 C4 C3 119.1(3) . .
N1 C5 C4 122.3(3) . .
O1 C6 C7 116.7(3) . .
O1 C6 C11 124.2(3) . .
C7 C6 C11 119.2(3) . .
O2 C7 C6 116.1(3) . .
O2 C7 C8 122.3(3) . .
C8 C7 C6 121.6(3) . .
C9 C8 C7 120.5(3) . .
C8 C9 C10 117.6(3) . .
C8 C9 C12 123.3(3) . .
C10 C9 C12 119.1(3) . .
C11 C10 C9 124.5(3) . .
C6 C11 C16 120.4(3) . .
C10 C11 C6 116.7(3) . .
C10 C11 C16 122.9(3) . .
C9 C12 C14 111.9(4) . .
C13 C12 C9 109.5(3) . .
C13 C12 C14 107.9(4) . .
C15 C12 C9 110.8(3) . .
C15 C12 C13 109.6(4) . .
C15 C12 C14 107.1(4) . .
C11 C16 C17 111.3(3) . .
C11 C16 C18 109.5(3) . .
C11 C16 C19 109.9(3) . .
C17 C16 C18 108.4(3) . .
C17 C16 C19 108.2(4) . .
C19 C16 C18 109.6(4) . .
N3 C21 C20 178.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.884(2) 2_656
Co1 O1 1.884(2) .
Co1 O2 1.873(2) .
Co1 O2 1.873(2) 2_656
Co1 N1 1.957(2) 2_656
Co1 N1 1.957(2) .
O1 C6 1.307(4) .
O2 C7 1.327(4) .
N1 C1 1.338(4) .
N1 C5 1.326(4) .
N2 N2 1.208(6) 2_766
N2 C3 1.445(4) .
N3 C21 1.144(9) .
C1 C2 1.367(5) .
C2 C3 1.365(5) .
C3 C4 1.375(5) .
C4 C5 1.367(5) .
C6 C7 1.406(5) .
C6 C11 1.426(5) .
C7 C8 1.388(5) .
C8 C9 1.375(5) .
C9 C10 1.409(5) .
C9 C12 1.525(5) .
C10 C11 1.381(5) .
C11 C16 1.515(5) .
C12 C13 1.522(6) .
C12 C14 1.532(6) .
C12 C15 1.510(6) .
C16 C17 1.527(6) .
C16 C18 1.533(6) .
C16 C19 1.527(6) .
C20 C21 1.398(10) .
