#------------------------------------------------------------------------------
#$Date: 2019-12-25 21:53:18 +0100 (Wed 25 de Dec de 2019) $
#$Revision: 245965 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/15/2311537.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_2311537
loop_
_publ_author_name
'Moon, Suk-Hee'
'Seo, Joobeom'
'Park, Ki-Min'
_publ_section_title
;
 Crystal structure of a zigzag CoII coordination polymer:
 catena-poly[[di-chlorido-bis-(methanol-κO)cobalt(II)]-μ-bis-(pyridin-3-ylmeth-yl)sulfane-κ²N:N'].
;
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1882
_journal_page_last               1884
_journal_paper_doi               10.1107/S2056989017016449
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Co Cl2 (C12 H12 N2 S) (C H4 O)2]'
_chemical_formula_moiety         'C14 H20 Cl2 Co N2 O2 S'
_chemical_formula_sum            'C14 H20 Cl2 Co N2 O2 S'
_chemical_formula_weight         410.21
_chemical_name_systematic
catena-Poly[[dichloridobis(methanol-κO)cobalt(II)]-μ-bis(pyridin-3-ylmethyl)sulfane-κ²N:N']
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.226(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.419(2)
_cell_length_b                   13.363(2)
_cell_length_c                   12.119(2)
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.40
_cell_volume                     1775.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5461
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.403
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       needle
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1013
_reflns_number_total             1947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zs2393sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1775.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311537
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.897
loop_
_space_group_symop_operation_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'
'-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_type_symbol
_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_occupancy
Co Co1 0.5000 0.0000 0.0000 0.0333(2) Uani d 1
Cl Cl1 0.64563(9) 0.04038(8) 0.18588(8) 0.0414(3) Uani d 1
S S1 0.5000 -0.44202(11) -0.2500 0.0611(5) Uani d 1
O O1 0.3665(2) -0.0394(2) 0.0836(2) 0.0467(8) Uani d 1
H H1A 0.3528 -0.0010 0.1313 0.056 Uiso calc 1
N N1 0.5559(3) -0.1544(2) 0.0120(3) 0.0361(8) Uani d 1
C C1 0.5742(3) -0.2051(3) -0.0774(3) 0.0365(10) Uani d 1
H H1 0.5682 -0.1696 -0.1448 0.044 Uiso calc 1
C C2 0.5680(4) -0.2068(3) 0.1089(4) 0.0467(12) Uani d 1
H H2 0.5578 -0.1734 0.1729 0.056 Uiso calc 1
C C3 0.5946(4) -0.3071(4) 0.1189(4) 0.0599(14) Uani d 1
H H3 0.6021 -0.3408 0.1877 0.072 Uiso calc 1
C C4 0.6099(4) -0.3567(3) 0.0235(4) 0.0562(13) Uani d 1
H H4 0.6262 -0.4250 0.0274 0.067 Uiso calc 1
C C5 0.6011(4) -0.3051(3) -0.0771(4) 0.0416(11) Uani d 1
C C6 0.6204(4) -0.3550(3) -0.1819(4) 0.0543(13) Uani d 1
H H6A 0.6975 -0.3907 -0.1601 0.065 Uiso calc 1
H H6B 0.6260 -0.3040 -0.2372 0.065 Uiso calc 1
C C7 0.2751(4) -0.1150(3) 0.0567(4) 0.0570(13) Uani d 1
H H7A 0.2241 -0.1053 -0.0202 0.068 Uiso calc 1
H H7B 0.2265 -0.1112 0.1096 0.068 Uiso calc 1
H H7C 0.3132 -0.1796 0.0625 0.068 Uiso calc 1
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'
Cl Cl 0.1484 0.1585 '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 O1 . 5_655 180.0 ?
O1 Co1 N1 . . 88.20(11) y
O1 Co1 N1 5_655 . 91.80(11) ?
O1 Co1 N1 . 5_655 91.80(11) ?
O1 Co1 N1 5_655 5_655 88.20(11) ?
N1 Co1 N1 . 5_655 180.0 ?
O1 Co1 Cl1 . 5_655 89.47(8) ?
O1 Co1 Cl1 5_655 5_655 90.53(8) ?
N1 Co1 Cl1 . 5_655 87.89(9) ?
N1 Co1 Cl1 5_655 5_655 92.11(9) ?
O1 Co1 Cl1 . . 90.53(8) y
O1 Co1 Cl1 5_655 . 89.47(8) ?
N1 Co1 Cl1 . . 92.11(9) y
N1 Co1 Cl1 5_655 . 87.89(9) ?
Cl1 Co1 Cl1 5_655 . 180.0 ?
C6 S1 C6 . 2_654 100.3(3) ?
C7 O1 Co1 . . 130.2(2) ?
C7 O1 H1A . . 109.5 ?
Co1 O1 H1A . . 119.1 ?
C2 N1 C1 . . 116.2(4) ?
C2 N1 Co1 . . 121.1(3) ?
C1 N1 Co1 . . 122.6(3) ?
N1 C1 C5 . . 125.1(4) ?
N1 C1 H1 . . 117.5 ?
C5 C1 H1 . . 117.5 ?
N1 C2 C3 . . 123.6(4) ?
N1 C2 H2 . . 118.2 ?
C3 C2 H2 . . 118.2 ?
C2 C3 C4 . . 118.0(4) ?
C2 C3 H3 . . 121.0 ?
C4 C3 H3 . . 121.0 ?
C5 C4 C3 . . 120.3(4) ?
C5 C4 H4 . . 119.9 ?
C3 C4 H4 . . 119.9 ?
C1 C5 C4 . . 116.7(4) ?
C1 C5 C6 . . 121.0(4) ?
C4 C5 C6 . . 122.2(4) ?
C5 C6 S1 . . 113.4(3) ?
C5 C6 H6A . . 108.9 ?
S1 C6 H6A . . 108.9 ?
C5 C6 H6B . . 108.9 ?
S1 C6 H6B . . 108.9 ?
H6A C6 H6B . . 107.7 ?
O1 C7 H7A . . 109.5 ?
O1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
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 . 2.119(2) y
Co1 O1 5_655 2.119(2) ?
Co1 N1 . 2.153(3) y
Co1 N1 5_655 2.153(3) ?
Co1 Cl1 5_655 2.4571(11) ?
Co1 Cl1 . 2.4571(11) y
S1 C6 . 1.814(4) ?
S1 C6 2_654 1.814(4) ?
O1 C7 . 1.424(4) ?
O1 H1A . 0.8200 ?
N1 C2 . 1.342(5) ?
N1 C1 . 1.343(5) ?
C1 C5 . 1.371(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.372(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.385(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.380(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.504(5) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A Cl1 2_655 0.82 2.28 3.030(3) 152 y
C6 H6A Cl1 7_645 0.97 2.76 3.653(4) 153 y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
C2 N1 C1 C5 . 1.6(6)
Co1 N1 C1 C5 . -175.0(3)
C1 N1 C2 C3 . -1.6(6)
Co1 N1 C2 C3 . 175.1(3)
N1 C2 C3 C4 . 0.1(7)
C2 C3 C4 C5 . 1.4(7)
N1 C1 C5 C4 . -0.1(6)
N1 C1 C5 C6 . -179.8(4)
C3 C4 C5 C1 . -1.4(7)
C3 C4 C5 C6 . 178.3(4)
C1 C5 C6 S1 . -110.7(4)
C4 C5 C6 S1 . 69.6(5)
C6 S1 C6 C5 2_654 74.4(3)
