#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:01:25 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207770.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_7207770
loop_
_publ_author_name
'Shen, Chaojun'
'Sheng, Tianlu'
'Zhu, Qilong'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 Four new cobalt(ii) coordination complexes: thermochromic switchable
 behavior in the process of dehydration and rehydration
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3189
_journal_paper_doi               10.1039/c2ce06478b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C24 H24 Co N4 O11 S2'
_chemical_formula_weight         667.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.584(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.839(7)
_cell_length_b                   7.526(3)
_cell_length_c                   23.941(10)
_cell_measurement_reflns_used    8242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0022
_cell_volume                     2762(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23033
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.3400
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0228P)²+8.7353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                5704
_reflns_number_total             6315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06478b.txt
_cod_data_source_block           Co-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2761.9(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7207770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42474(3) -0.53287(7) 0.69891(2) 0.02713(14) Uani 1 1 d .
C1 C -0.1117(2) -0.0710(5) 0.55719(17) 0.0309(9) Uani 1 1 d .
C2 C -0.1331(2) 0.0285(6) 0.64008(16) 0.0306(8) Uani 1 1 d .
C3 C -0.1913(2) 0.1748(5) 0.55841(16) 0.0288(8) Uani 1 1 d .
C4 C 0.0028(3) -0.3544(6) 0.56665(17) 0.0325(9) Uani 1 1 d .
C5 C 0.0921(2) -0.3303(5) 0.57572(15) 0.0284(8) Uani 1 1 d .
H5A H 0.1138 -0.2398 0.5568 0.034 Uiso 1 1 calc R
C6 C 0.1490(2) -0.4438(5) 0.61359(15) 0.0267(8) Uani 1 1 d .
C7 C 0.1163(3) -0.5794(6) 0.64137(18) 0.0363(9) Uani 1 1 d .
H7A H 0.1542 -0.6564 0.6660 0.044 Uiso 1 1 calc R
C8 C 0.0270(3) -0.5996(6) 0.6323(2) 0.0443(11) Uani 1 1 d .
H8A H 0.0050 -0.6893 0.6514 0.053 Uiso 1 1 calc R
C9 C -0.0297(3) -0.4878(6) 0.5952(2) 0.0419(11) Uani 1 1 d .
H9A H -0.0896 -0.5019 0.5894 0.050 Uiso 1 1 calc R
C10 C 0.2462(2) -0.4193(5) 0.62512(15) 0.0271(8) Uani 1 1 d .
C11 C -0.1675(2) 0.1822(5) 0.73610(16) 0.0296(8) Uani 1 1 d .
C12 C -0.2559(2) 0.1800(5) 0.73178(15) 0.0254(8) Uani 1 1 d .
H12A H -0.2882 0.0784 0.7184 0.030 Uiso 1 1 calc R
C13 C -0.2972(2) 0.3278(5) 0.74716(15) 0.0243(7) Uani 1 1 d .
C14 C -0.2487(3) 0.4764(6) 0.7683(2) 0.0397(10) Uani 1 1 d .
H14A H -0.2757 0.5769 0.7783 0.048 Uiso 1 1 calc R
C15 C -0.1183(3) 0.3282(7) 0.7586(2) 0.0492(12) Uani 1 1 d .
H15A H -0.0583 0.3279 0.7630 0.059 Uiso 1 1 calc R
C16 C -0.1586(3) 0.4748(7) 0.7747(3) 0.0606(16) Uani 1 1 d .
H16A H -0.1255 0.5737 0.7899 0.073 Uiso 1 1 calc R
C17 C -0.3946(2) 0.3212(5) 0.73960(15) 0.0249(8) Uani 1 1 d .
C18 C -0.2696(2) 0.4698(5) 0.54703(17) 0.0299(8) Uani 1 1 d .
C19 C -0.2978(3) 0.6007(6) 0.50540(18) 0.0396(10) Uani 1 1 d .
H19A H -0.2913 0.5835 0.4682 0.048 Uiso 1 1 calc R
C20 C -0.3351(3) 0.7551(6) 0.51850(18) 0.0408(10) Uani 1 1 d .
H20A H -0.3524 0.8420 0.4903 0.049 Uiso 1 1 calc R
C21 C -0.3473(3) 0.7827(5) 0.57287(18) 0.0352(9) Uani 1 1 d .
C22 C -0.3168(3) 0.6543(7) 0.61476(19) 0.0469(12) Uani 1 1 d .
H22A H -0.3232 0.6727 0.6519 0.056 Uiso 1 1 calc R
C23 C -0.2769(3) 0.4995(6) 0.60293(18) 0.0415(11) Uani 1 1 d .
H23A H -0.2554 0.4170 0.6319 0.050 Uiso 1 1 calc R
C24 C -0.3945(3) 0.9403(6) 0.58555(18) 0.0379(10) Uani 1 1 d .
N1 N -0.0950(2) -0.0943(5) 0.61437(13) 0.0325(8) Uani 1 1 d .
N2 N -0.1803(2) 0.1666(4) 0.61559(13) 0.0297(7) Uani 1 1 d .
N3 N -0.1605(2) 0.0563(5) 0.52649(14) 0.0328(8) Uani 1 1 d .
N4 N -0.2344(2) 0.3152(4) 0.52816(14) 0.0327(8) Uani 1 1 d .
H4A H -0.2413 0.3086 0.4914 0.039 Uiso 1 1 calc R
O1 O 0.29329(17) -0.5217(4) 0.66061(12) 0.0350(7) Uani 1 1 d .
O1W O 0.44392(19) -0.3635(4) 0.63066(13) 0.0434(8) Uani 1 1 d .
H1WA H 0.3932 -0.3201 0.6179 0.052 Uiso 1 1 d R
H1WB H 0.4729 -0.2675 0.6331 0.052 Uiso 1 1 d R
O2 O 0.27511(18) -0.3009(4) 0.59717(12) 0.0362(7) Uani 1 1 d .
O2W O 0.39855(18) -0.6879(4) 0.76357(12) 0.0350(7) Uani 1 1 d .
H2WA H 0.4124 -0.7972 0.7672 0.042 Uiso 1 1 d R
H2WB H 0.4067 -0.6421 0.7970 0.042 Uiso 1 1 d R
O3 O -0.42970(17) 0.1741(3) 0.74243(13) 0.0340(6) Uani 1 1 d .
O3W O 0.42647(19) -0.7580(4) 0.64569(13) 0.0416(7) Uani 1 1 d .
H3WA H 0.4564 -0.8460 0.6620 0.050 Uiso 1 1 d R
H3WB H 0.3809 -0.8168 0.6298 0.050 Uiso 1 1 d R
O4 O -0.43781(16) 0.4631(3) 0.72718(12) 0.0319(6) Uani 1 1 d .
O4W O 0.5205(3) -0.6310(6) 0.5573(2) 0.0818(14) Uani 1 1 d .
H4WA H 0.5518 -0.5683 0.5842 0.098 Uiso 1 1 d R
H4WB H 0.4721 -0.6552 0.5648 0.098 Uiso 1 1 d R
O5W O 0.2734(2) 0.0728(5) 0.59861(15) 0.0618(10) Uani 1 1 d .
H5WA H 0.2794 -0.0386 0.6040 0.074 Uiso 1 1 d R
H5WB H 0.2326 0.0912 0.5685 0.074 Uiso 1 1 d R
O5 O -0.4284(3) 0.9514(5) 0.62624(14) 0.0608(10) Uani 1 1 d .
O6 O -0.3999(2) 1.0681(4) 0.54761(15) 0.0538(9) Uani 1 1 d .
H6A H -0.4264 1.1525 0.5567 0.081 Uiso 1 1 calc R
S1 S -0.06772(7) -0.21727(16) 0.51480(4) 0.0391(3) Uani 1 1 d .
S2 S -0.11531(7) -0.00641(15) 0.71480(4) 0.0370(3) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 O2W 89.16(11) . .
O1 Co1 O3 97.59(11) . 2_546
O2W Co1 O3 84.13(12) . 2_546
O1 Co1 O4 172.32(12) . 1_645
O2W Co1 O4 97.90(11) . 1_645
O3 Co1 O4 86.22(11) 2_546 1_645
O1 Co1 O3W 85.96(12) . .
O2W Co1 O3W 91.97(12) . .
O3 Co1 O3W 174.67(12) 2_546 .
O4 Co1 O3W 90.73(11) 1_645 .
O1 Co1 O1W 87.59(11) . .
O2W Co1 O1W 176.32(11) . .
O3 Co1 O1W 94.60(12) 2_546 .
O4 Co1 O1W 85.45(11) 1_645 .
O3W Co1 O1W 89.51(13) . .
N3 C1 N1 126.7(4) . .
N3 C1 S1 113.1(3) . .
N1 C1 S1 120.2(3) . .
N2 C2 N1 127.4(4) . .
N2 C2 S2 119.6(3) . .
N1 C2 S2 113.0(3) . .
N2 C3 N3 125.4(3) . .
N2 C3 N4 119.9(4) . .
N3 C3 N4 114.7(3) . .
C9 C4 C5 120.5(4) . .
C9 C4 S1 121.3(3) . .
C5 C4 S1 118.1(3) . .
C4 C5 C6 119.1(4) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
C7 C6 C5 120.2(4) . .
C7 C6 C10 119.4(3) . .
C5 C6 C10 120.4(3) . .
C8 C7 C6 119.7(4) . .
C8 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C9 C8 C7 120.5(4) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C4 119.9(4) . .
C8 C9 H9A 120.1 . .
C4 C9 H9A 120.0 . .
O1 C10 O2 124.1(4) . .
O1 C10 C6 117.3(3) . .
O2 C10 C6 118.6(3) . .
C15 C11 C12 120.2(4) . .
C15 C11 S2 119.4(3) . .
C12 C11 S2 120.3(3) . .
C11 C12 C13 120.6(4) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C14 C13 C12 119.5(4) . .
C14 C13 C17 122.0(3) . .
C12 C13 C17 118.6(3) . .
C13 C14 C16 119.5(4) . .
C13 C14 H14A 120.2 . .
C16 C14 H14A 120.2 . .
C11 C15 C16 119.6(4) . .
C11 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C15 C16 C14 120.6(4) . .
C15 C16 H16A 119.7 . .
C14 C16 H16A 119.7 . .
O3 C17 O4 122.7(3) . .
O3 C17 C13 118.6(3) . .
O4 C17 C13 118.6(3) . .
C23 C18 C19 119.1(4) . .
C23 C18 N4 125.1(4) . .
C19 C18 N4 115.8(4) . .
C20 C19 C18 120.9(4) . .
C20 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
C19 C20 C21 120.9(4) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C20 C21 C22 118.1(4) . .
C20 C21 C24 121.0(4) . .
C22 C21 C24 120.9(4) . .
C23 C22 C21 122.0(4) . .
C23 C22 H22A 119.0 . .
C21 C22 H22A 119.0 . .
C22 C23 C18 118.9(4) . .
C22 C23 H23A 120.5 . .
C18 C23 H23A 120.5 . .
O5 C24 O6 122.3(4) . .
O5 C24 C21 124.3(4) . .
O6 C24 C21 113.3(4) . .
C2 N1 C1 112.6(3) . .
C2 N2 C3 113.7(3) . .
C1 N3 C3 114.0(3) . .
C3 N4 C18 130.8(3) . .
C3 N4 H4A 114.6 . .
C18 N4 H4A 114.6 . .
C10 O1 Co1 134.0(3) . .
Co1 O1W H1WA 101.5 . .
Co1 O1W H1WB 128.9 . .
H1WA O1W H1WB 98.2 . .
Co1 O2W H2WA 121.9 . .
Co1 O2W H2WB 117.7 . .
H2WA O2W H2WB 108.8 . .
C17 O3 Co1 139.2(3) . 2_556
Co1 O3W H3WA 115.9 . .
Co1 O3W H3WB 123.1 . .
H3WA O3W H3WB 96.5 . .
C17 O4 Co1 122.8(2) . 1_465
H4WA O4W H4WB 110.1 . .
H5WA O5W H5WB 108.8 . .
C24 O6 H6A 109.5 . .
C1 S1 C4 103.40(19) . .
C2 S2 C11 101.84(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.055(3) .
Co1 O2W 2.062(3) .
Co1 O3 2.086(3) 2_546
Co1 O4 2.111(3) 1_645
Co1 O3W 2.124(3) .
Co1 O1W 2.153(3) .
C1 N3 1.330(5) .
C1 N1 1.339(5) .
C1 S1 1.756(4) .
C2 N2 1.328(5) .
C2 N1 1.336(5) .
C2 S2 1.759(4) .
C3 N2 1.337(5) .
C3 N3 1.344(5) .
C3 N4 1.363(5) .
C4 C9 1.385(6) .
C4 C5 1.388(5) .
C4 S1 1.777(4) .
C5 C6 1.397(5) .
C5 H5A 0.9300 .
C6 C7 1.388(6) .
C6 C10 1.505(5) .
C7 C8 1.385(6) .
C7 H7A 0.9300 .
C8 C9 1.379(6) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 O1 1.246(4) .
C10 O2 1.267(5) .
C11 C15 1.376(6) .
C11 C12 1.379(5) .
C11 S2 1.780(4) .
C12 C13 1.386(5) .
C12 H12A 0.9300 .
C13 C14 1.379(5) .
C13 C17 1.507(5) .
C14 C16 1.397(6) .
C14 H14A 0.9300 .
C15 C16 1.377(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 O3 1.248(4) .
C17 O4 1.263(4) .
C18 C23 1.390(5) .
C18 C19 1.393(5) .
C18 N4 1.413(5) .
C19 C20 1.375(6) .
C19 H19A 0.9300 .
C20 C21 1.379(6) .
C20 H20A 0.9300 .
C21 C22 1.389(6) .
C21 C24 1.474(6) .
C22 C23 1.388(6) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 O5 1.227(5) .
C24 O6 1.311(5) .
N4 H4A 0.8600 .
O1W H1WA 0.8498 .
O1W H1WB 0.8500 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
O3 Co1 2.086(3) 2_556
O3W H3WA 0.8499 .
O3W H3WB 0.8500 .
O4 Co1 2.111(3) 1_465
O4W H4WA 0.8502 .
O4W H4WB 0.8501 .
O5W H5WA 0.8500 .
O5W H5WB 0.8503 .
O6 H6A 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2W H2WA O4 0.85 1.85 2.696(4) 177.5 2_536
O2W H2WB O5 0.85 1.92 2.766(4) 177.2 2_536
O3W H3WB O5W 0.85 1.87 2.719(5) 173.3 1_545
O6 H6A O4W 0.82 1.84 2.631(5) 162.9 1_475
N4 H4A O2 0.86 2.05 2.908(4) 172.3 3_556
