#------------------------------------------------------------------------------
#$Date: 2019-08-29 07:13:12 +0300 (Thu, 29 Aug 2019) $
#$Revision: 217821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021754.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_2021754
loop_
_publ_author_name
'Meundaeng, Natthaya'
'Prior, Timothy John'
'Rujiwatra, Apinpus'
_publ_section_title
;
 Crystal structures and Hirshfeld surface analysis of transition-metal
 complexes of 1,3-azolecarboxylic acids
;
_journal_coeditor_code           FN3320
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619011525
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Co (C4 H2 N O2 S)2 (H2 O)2]'
_chemical_formula_moiety         'C8 H8 Co N2 O6 S2'
_chemical_formula_sum            'C8 H8 Co N2 O6 S2'
_chemical_formula_weight         351.21
_chemical_name_systematic
;
Diaquabis(thiazole-2-carboxylato-κ²N,O)cobalt(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.517(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0481(4)
_cell_length_b                   18.633(2)
_cell_length_c                   6.7533(6)
_cell_measurement_reflns_used    4872
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.2
_cell_volume                     598.73(10)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2016)
;
_computing_data_reduction
;
SORTAV (Blessing, 1987, 1989)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            'dark pink'
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_description       Block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0215
_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)+(0.0344P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                1382
_reflns_number_total             1606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fn3320sup1.cif
_cod_data_source_block           Co-2tza
_cod_database_code               2021754
_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   0.465
_shelx_estimated_absorpt_t_max   0.749
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.500000 0.500000 0.500000 0.01262(8) Uani d 1
S S1 0.68756(8) 0.71302(2) 0.82051(5) 0.01889(9) Uani d 1
O O1 0.3270(2) 0.52278(5) 0.73902(14) 0.0156(2) Uani d 1
O O3 0.1516(2) 0.54862(6) 0.27445(14) 0.0173(2) Uani d 1
O O2 0.3324(2) 0.60882(6) 0.97625(14) 0.0184(2) Uani d 1
N N1 0.6624(2) 0.60438(6) 0.58708(15) 0.0138(2) Uani d 1
C C4 0.3988(3) 0.58325(7) 0.82967(18) 0.0136(3) Uani d 1
C C3 0.5815(3) 0.62785(7) 0.74123(18) 0.0136(2) Uani d 1
C C2 0.8481(3) 0.71826(8) 0.6352(2) 0.0189(3) Uani d 1
H H2 0.946(2) 0.7588(9) 0.6121(5) 0.023 Uiso calc 1
C C1 0.8151(3) 0.65571(7) 0.52517(19) 0.0157(3) Uani d 1
H H1 0.8902(14) 0.64818(16) 0.416(2) 0.019 Uiso calc 1
H H3A 0.188(5) 0.5618(11) 0.179(3) 0.033(5) Uiso d 1
H H3B -0.008(5) 0.5279(13) 0.240(3) 0.038(6) Uiso d 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'
Co Co 0.3494 0.9721 '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'
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
O3 Co1 O3 . 3_666 180.0
O3 Co1 N1 . 3_666 92.40(4)
O3 Co1 N1 3_666 3_666 87.59(4)
O3 Co1 N1 . . 87.60(4)
O3 Co1 N1 3_666 . 92.41(4)
N1 Co1 N1 3_666 . 180.00(6)
O3 Co1 O1 . 3_666 89.57(4)
O3 Co1 O1 3_666 3_666 90.43(4)
N1 Co1 O1 3_666 3_666 79.87(4)
N1 Co1 O1 . 3_666 100.13(4)
O3 Co1 O1 . . 90.43(4)
O3 Co1 O1 3_666 . 89.57(4)
N1 Co1 O1 3_666 . 100.13(4)
N1 Co1 O1 . . 79.87(4)
O1 Co1 O1 3_666 . 180.00(4)
C3 S1 C2 . . 89.96(7)
C4 O1 Co1 . . 114.78(9)
Co1 O3 H3A . . 111.7(16)
Co1 O3 H3B . . 119.2(15)
H3A O3 H3B . . 112(2)
C3 N1 C1 . . 111.28(11)
C3 N1 Co1 . . 109.39(9)
C1 N1 Co1 . . 139.25(9)
O2 C4 O1 . . 127.78(13)
O2 C4 C3 . . 117.97(12)
O1 C4 C3 . . 114.24(11)
N1 C3 C4 . . 121.64(12)
N1 C3 S1 . . 114.26(10)
C4 C3 S1 . . 124.03(10)
C1 C2 S1 . . 110.47(11)
C1 C2 H2 . . 124.8
S1 C2 H2 . . 124.8
C2 C1 N1 . . 114.03(12)
C2 C1 H1 . . 123.0
N1 C1 H1 . . 123.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O3 . 2.1082(10)
Co1 O3 3_666 2.1082(10)
Co1 N1 3_666 2.1161(12)
Co1 N1 . 2.1162(12)
Co1 O1 3_666 2.1191(10)
Co1 O1 . 2.1191(10)
S1 C3 . 1.7032(14)
S1 C2 . 1.7059(15)
O1 C4 . 1.2757(16)
O3 H3A . 0.77(2)
O3 H3B . 0.85(3)
O2 C4 . 1.2412(16)
N1 C3 . 1.3138(17)
N1 C1 . 1.3781(18)
C4 C3 . 1.5052(19)
C2 C1 . 1.3622(19)
C2 H2 . 0.94(2)
C1 H1 . 0.945(17)
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
C2 H2 S1 4_675 0.94 2.69 3.3950(15) 131.9 yes
C2 H2 O2 4_675 0.94 2.63 3.3886(18) 138.1 yes
C1 H1 O3 1_655 0.94 2.63 3.4140(18) 140.2 yes
O3 H3A O2 1_554 0.77(2) 1.96(2) 2.7158(14) 168(2) yes
O3 H3B O1 3_566 0.85(3) 1.91(3) 2.7326(15) 161(2) yes
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
Co1 O1 C4 O2 -178.41(11)
Co1 O1 C4 C3 2.76(13)
C1 N1 C3 C4 176.82(11)
Co1 N1 C3 C4 -0.53(15)
C1 N1 C3 S1 -0.37(15)
Co1 N1 C3 S1 -177.73(6)
O2 C4 C3 N1 179.51(12)
O1 C4 C3 N1 -1.54(18)
O2 C4 C3 S1 -3.58(17)
O1 C4 C3 S1 175.38(9)
C2 S1 C3 N1 0.48(11)
C2 S1 C3 C4 -176.63(11)
C3 S1 C2 C1 -0.45(11)
S1 C2 C1 N1 0.35(16)
C3 N1 C1 C2 0.01(17)
Co1 N1 C1 C2 176.18(10)

_cod_database_fobs_code 2021754
