#------------------------------------------------------------------------------
#$Date: 2019-11-24 11:23:51 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/75/7237580.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_7237580
loop_
_publ_author_name
'Wechwithayakhlung, Chayanit'
'Packwood, Daniel M.'
'Chaopaknam, Jidapa'
'Worakajit, Pimpisut'
'Ittisanronnachai, Somlak'
'Chanlek, Narong'
'Promarak, Vinich'
'Kongpatpanich, Kanokwan'
'Harding, David J.'
'Pattanasattayavong, Pichaya'
_publ_section_title
;
 Tin(ii) thiocyanate Sn(NCS)2 -- a wide band gap coordination polymer
 semiconductor with a 2D structure
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3452
_journal_paper_doi               10.1039/C8TC06150E
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C2 N2 S2 Sn'
_chemical_formula_sum            'C2 N2 S2 Sn'
_chemical_formula_weight         234.85
_chemical_name_systematic        Sn(NCS)2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-12 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                100.369(2)
_cell_angle_beta                 97.316(2)
_cell_angle_gamma                93.225(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8792(4)
_cell_length_b                   5.6694(4)
_cell_length_c                   10.1845(8)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    143.(2)
_cell_measurement_theta_max      30.622
_cell_measurement_theta_min      3.666
_cell_volume                     273.96(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      143.(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.633
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.283
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.2147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0143
_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)+(0.0252P)²+0.1621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0400
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1626
_reflns_number_total             1672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc06150e2.cif
_cod_data_source_block           Sn(NCS)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7237580
_shelx_shelxl_version_number     2014/7
_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_max   0.252
_shelx_estimated_absorpt_t_min   0.226
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
Sn1 Sn 0.67838(2) 0.18264(2) 0.24364(2) 0.01385(6) Uani 1 1 d
S1 S 0.23741(9) 0.86145(7) 0.09592(4) 0.01448(9) Uani 1 1 d
S2 S 0.12090(9) 0.28320(8) 0.62518(4) 0.01739(9) Uani 1 1 d
N1 N 0.3627(4) 0.4093(3) 0.15043(17) 0.0192(3) Uani 1 1 d
N2 N 0.4208(3) 0.2229(3) 0.40715(17) 0.0186(3) Uani 1 1 d
C1 C 0.3161(3) 0.5980(3) 0.12839(16) 0.0130(3) Uani 1 1 d
C2 C 0.3003(3) 0.2494(3) 0.49937(17) 0.0137(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'
N N 0.0061 0.0033 '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'
Sn Sn -0.6537 1.4246 '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_3
N1 Sn1 S1 73.01(4) 1_545
N2 Sn1 S1 85.33(4) 1_545
N2 Sn1 N1 83.28(6) .
C1 S1 Sn1 104.02(6) 1_565
C1 N1 Sn1 146.48(15) .
C2 N2 Sn1 175.54(15) .
N1 C1 S1 177.77(17) .
N2 C2 S2 177.94(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 S1 2.8209(5) 1_545
Sn1 N1 2.2836(16) .
Sn1 N2 2.1984(17) .
S1 Sn1 2.8209(5) 1_565
S1 C1 1.6422(17) .
S2 C2 1.6312(18) .
N1 C1 1.161(2) .
N2 C2 1.162(2) .
