Tin(ii) thiocyanate Sn(NCS)2 ‒ a wide band gap coordination polymer semiconductor with a 2D structure
Wechwithayakhlung, Chayanit; Packwood, Daniel M.; Chaopaknam, Jidapa; Worakajit, Pimpisut; Ittisanronnachai, Somlak; Chanlek, Narong; Promarak, Vinich; Kongpatpanich, Kanokwan; Harding, David J.; Pattanasattayavong, Pichaya; Journal of Materials Chemistry C 7 (2019) 3452–; doi:10.1039/C8TC06150E

data_7237580
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0252P)^2^+0.1621P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_max   0.252
_shelx_estimated_absorpt_t_min   0.226
_olex2_refinement_description
;
;
_shelx_res_checksum              32535
_shelx_hkl_checksum              14708
_olex2_submission_special_instructions 'No special instructions were received'