#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/49/2014915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014915
loop_
_publ_author_name
'You, Zhong-Lu'
_publ_section_title
;catena-Poly[[[N,N'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-μ-azido]
 and
 catena-poly[[[N,N'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-μ-thiocyanato]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m295
_journal_page_last               m297
_journal_paper_doi               10.1107/S0108270105012497
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C17 H16 N2) (N C S)]'
_chemical_formula_moiety         'C18 H16 Co N3 O2 S'
_chemical_formula_sum            'C18 H16 Co N3 O2 S'
_chemical_formula_weight         397.33
_chemical_name_common
;
catena-poly[[[N,N'-bis(salicylidene)propane-1,3-diaminato]cobalt(III)]-μ-
thiocyanato]
;
_chemical_name_systematic
;
catena-poly[[[2,2'-[1,3-
propanediylbis(nitrilomethylidyne)]diphenolato]cobalt(III)]-μ-thiocyanato]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.566(7)
_cell_length_b                   11.679(7)
_cell_length_c                   11.515(7)
_cell_measurement_reflns_used    2121
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.38
_cell_volume                     1689.9(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9030
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7934
_exptl_absorpt_correction_T_min  0.7016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.676
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.10(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3316
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2686
_reflns_number_total             3316
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk1836.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2014915
_cod_database_fobs_code          2014915
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co1 0.51572(4) 0.10776(6) 0.76500(10) 0.0348(2) Uani d . 1 . . Co
S1 0.42537(11) -0.17706(12) 0.48694(13) 0.0414(4) Uani d . 1 . . S
O1 0.6314(2) 0.0049(3) 0.7616(4) 0.0396(8) Uani d . 1 . . O
O2 0.6081(2) 0.2101(3) 0.6869(4) 0.0346(9) Uani d . 1 . . O
N1 0.4235(3) -0.0102(3) 0.8517(4) 0.0263(9) Uani d . 1 . . N
N2 0.4034(3) 0.2344(3) 0.7722(5) 0.0279(8) Uani d . 1 . . N
N3 0.4404(3) 0.0342(4) 0.6029(4) 0.0367(11) Uani d . 1 . . N
C1 0.5410(4) -0.1702(4) 0.7988(4) 0.0322(12) Uani d . 1 . . C
C2 0.6265(3) -0.1087(4) 0.7589(6) 0.0331(10) Uani d . 1 . . C
C3 0.7153(4) -0.1692(5) 0.7138(5) 0.0456(15) Uani d . 1 . . C
H3 0.7751 -0.1301 0.6877 0.055 Uiso calc R 1 . . H
C4 0.7113(5) -0.2880(5) 0.7093(6) 0.0540(17) Uani d . 1 . . C
H4 0.7692 -0.3279 0.6794 0.065 Uiso calc R 1 . . H
C5 0.6245(5) -0.3479(5) 0.7475(6) 0.0530(16) Uani d . 1 . . C
H5 0.6226 -0.4273 0.7419 0.064 Uiso calc R 1 . . H
C6 0.5427(5) -0.2905(5) 0.7931(6) 0.0472(16) Uani d . 1 . . C
H6 0.4849 -0.3314 0.8219 0.057 Uiso calc R 1 . . H
C7 0.4472(4) -0.1181(4) 0.8511(5) 0.0347(12) Uani d . 1 . . C
H7 0.3996 -0.1673 0.8876 0.042 Uiso calc R 1 . . H
C8 0.3307(4) 0.0226(4) 0.9197(5) 0.0343(13) Uani d . 1 . . C
H8A 0.3542 0.0521 0.9941 0.041 Uiso calc R 1 . . H
H8B 0.2877 -0.0448 0.9342 0.041 Uiso calc R 1 . . H
C9 0.2622(4) 0.1129(4) 0.8599(5) 0.0371(12) Uani d . 1 . . C
H9A 0.2475 0.0885 0.7810 0.045 Uiso calc R 1 . . H
H9B 0.1949 0.1191 0.9005 0.045 Uiso calc R 1 . . H
C10 0.3154(4) 0.2290(4) 0.8572(5) 0.0359(12) Uani d . 1 . . C
H10A 0.2628 0.2867 0.8378 0.043 Uiso calc R 1 . . H
H10B 0.3429 0.2464 0.9339 0.043 Uiso calc R 1 . . H
C11 0.4026(4) 0.3206(4) 0.7042(5) 0.0379(13) Uani d . 1 . . C
H11 0.3413 0.3652 0.7047 0.045 Uiso calc R 1 . . H
C12 0.4860(4) 0.3567(5) 0.6266(5) 0.0347(12) Uani d . 1 . . C
C13 0.5863(4) 0.3021(4) 0.6239(5) 0.0310(11) Uani d . 1 . . C
C14 0.6673(4) 0.3492(5) 0.5553(5) 0.0430(14) Uani d . 1 . . C
H14 0.7338 0.3144 0.5531 0.052 Uiso calc R 1 . . H
C15 0.6486(5) 0.4479(5) 0.4905(6) 0.0486(15) Uani d . 1 . . C
H15 0.7033 0.4779 0.4454 0.058 Uiso calc R 1 . . H
C16 0.5507(5) 0.5025(5) 0.4916(6) 0.0528(17) Uani d . 1 . . C
H16 0.5395 0.5683 0.4477 0.063 Uiso calc R 1 . . H
C17 0.4702(5) 0.4571(5) 0.5592(6) 0.0485(16) Uani d . 1 . . C
H17 0.4041 0.4931 0.5605 0.058 Uiso calc R 1 . . H
C18 0.4343(4) -0.0520(5) 0.5548(5) 0.0358(12) Uani d . 1 . . C
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 O2 . . 85.41(15) y
O1 Co1 N2 . . 173.16(14) y
O2 Co1 N2 . . 89.18(16) y
O1 Co1 N1 . . 91.00(15) y
O2 Co1 N1 . . 176.36(14) y
N2 Co1 N1 . . 94.35(15) y
O1 Co1 N3 . . 93.64(19) y
O2 Co1 N3 . . 95.99(18) y
N2 Co1 N3 . . 91.09(18) y
N1 Co1 N3 . . 84.86(18) y
O1 Co1 S1 . 2_655 89.96(15) y
O2 Co1 S1 . 2_655 95.17(15) y
N1 Co1 S1 . 2_655 84.20(16) y
N2 Co1 S1 . 2_655 86.33(16) y
S1 Co1 N3 2_655 . 168.54(16) y
C2 O1 Co1 . . 127.0(3) ?
C13 O2 Co1 . . 130.2(3) ?
C7 N1 C8 . . 116.3(4) ?
C7 N1 Co1 . . 121.3(3) ?
C8 N1 Co1 . . 122.4(3) ?
C11 N2 C10 . . 115.8(4) ?
C11 N2 Co1 . . 123.4(4) ?
C10 N2 Co1 . . 120.8(3) ?
C18 N3 Co1 . . 139.2(4) ?
C2 C1 C6 . . 119.7(5) ?
C2 C1 C7 . . 123.6(5) ?
C6 C1 C7 . . 116.6(5) ?
O1 C2 C1 . . 123.4(4) ?
O1 C2 C3 . . 118.0(5) ?
C1 C2 C3 . . 118.5(5) ?
C4 C3 C2 . . 118.9(5) ?
C4 C3 H3 . . 120.6 ?
C2 C3 H3 . . 120.6 ?
C5 C4 C3 . . 121.8(5) ?
C5 C4 H4 . . 119.1 ?
C3 C4 H4 . . 119.1 ?
C6 C5 C4 . . 119.0(6) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 C6 C1 . . 122.1(6) ?
C5 C6 H6 . . 119.0 ?
C1 C6 H6 . . 119.0 ?
N1 C7 C1 . . 126.5(5) ?
N1 C7 H7 . . 116.7 ?
C1 C7 H7 . . 116.7 ?
N1 C8 C9 . . 113.1(5) ?
N1 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N1 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C8 . . 112.3(4) ?
C10 C9 H9A . . 109.1 ?
C8 C9 H9A . . 109.1 ?
C10 C9 H9B . . 109.1 ?
C8 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.9 ?
N2 C10 C9 . . 112.5(4) ?
N2 C10 H10A . . 109.1 ?
C9 C10 H10A . . 109.1 ?
N2 C10 H10B . . 109.1 ?
C9 C10 H10B . . 109.1 ?
H10A C10 H10B . . 107.8 ?
N2 C11 C12 . . 127.3(5) ?
N2 C11 H11 . . 116.3 ?
C12 C11 H11 . . 116.3 ?
C13 C12 C17 . . 119.1(5) ?
C13 C12 C11 . . 122.0(5) ?
C17 C12 C11 . . 118.6(5) ?
O2 C13 C14 . . 118.5(5) ?
O2 C13 C12 . . 122.6(5) ?
C14 C13 C12 . . 118.9(5) ?
C15 C14 C13 . . 120.3(5) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C16 C15 C14 . . 121.7(6) ?
C16 C15 H15 . . 119.1 ?
C14 C15 H15 . . 119.1 ?
C17 C16 C15 . . 118.6(6) ?
C17 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
C16 C17 C12 . . 121.4(6) ?
C16 C17 H17 . . 119.3 ?
C12 C17 H17 . . 119.3 ?
N3 C18 S1 . . 179.3(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 1.886(3) y
Co1 O2 . 1.893(3) y
Co1 N2 . 2.047(4) y
Co1 N1 . 2.058(4) y
Co1 N3 . 2.262(5) y
Co1 S1 2_655 2.781(2) y
S1 C18 . 1.660(6) ?
O1 C2 . 1.328(5) ?
O2 C13 . 1.324(6) ?
N1 C7 . 1.295(6) ?
N1 C8 . 1.455(6) ?
N2 C11 . 1.275(7) ?
N2 C10 . 1.478(6) ?
N3 C18 . 1.152(7) ?
C1 C2 . 1.371(7) ?
C1 C6 . 1.407(7) ?
C1 C7 . 1.456(7) ?
C2 C3 . 1.420(7) ?
C3 C4 . 1.389(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.368(8) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.335(8) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.525(7) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.512(7) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 C12 . 1.441(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.412(7) ?
C12 C17 . 1.420(8) ?
C13 C14 . 1.401(7) ?
C14 C15 . 1.393(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.385(8) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.383(8) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
