Crystal Structure of S<sub>8</sub> Molecule from Thiourea
MIKURIYA, Masahiro; TANIGUCHI, Kazuki; KOYAMA, Yoshiki; WATANABE, Hiroaki; YOSHIOKA, Daisuke; MITSUHASHI, Ryoji; ASATO, Eiji; X-ray Structure Analysis Online 36 (2020) 1–2; doi:10.2116/xraystruct.36.1

data_1557220
_publ_section_title
;
 Crystal Structure of S&lt;sub&gt;8&lt;/sub&gt; Molecule from Thiourea
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              1
_journal_page_last               2
_journal_paper_doi               10.2116/xraystruct.36.1
_journal_volume                  36
_journal_year                    2020
_chemical_formula_moiety         S8
_chemical_formula_sum            S8
_chemical_formula_weight         256.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.3310(8)
_cell_length_b                   12.6786(10)
_cell_length_c                   24.3519(19)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.483
_cell_measurement_theta_min      2.677
_cell_volume                     3189.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'shelXle  '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.483
_diffrn_reflns_theta_min         2.677
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         1864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+1.1306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1639
_reflns_number_total             1864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            36_1_1.txt
_cod_data_source_block           twin4
_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/data/users/saulius/crontab/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557220.cif.
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1557220
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.675
_shelx_res_checksum              17116
_shelx_hkl_checksum              38658