ROY revisited, again: the eighth solved structure.
Tan, Melissa; Shtukenberg, Alexander G.; Zhu, Shengcai; Xu, Wenqian; Dooryhee, Eric; Nichols, Shane M.; Ward, Michael D.; Kahr, Bart; Zhu, Qiang; Faraday discussions 211 (2018) 477–491; doi:10.1039/c8fd00039e

data_1549372
_publ_section_title
;
 ROY revisited, again: the eighth solved structure.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              477
_journal_page_last               491
_journal_paper_doi               10.1039/c8fd00039e
_journal_volume                  211
_journal_year                    2018
_chemical_formula_moiety         'C12 H9 N3 O2 S'
_chemical_formula_sum            'C12 H9 N3 O2 S'
_chemical_formula_weight         259.29
_chemical_name_common            'ROY R05'
_chemical_name_systematic
2-Methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2018-02-06 deposited with the CCDC.
2018-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 117.74237(23)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.77117(50)
_cell_length_b                   11.01902(13)
_cell_length_c                   11.43023(26)
_cell_measurement_temperature    250
_cell_volume                     1200.68(6)
_computing_structure_refinement  'TOPAS Acadmic V4.2'
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type
"'powder diffractometer at BNL, NSLS-II, 28-ID beamline'"
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.18342
_diffrn_source_type              synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.43439
_exptl_crystal_description       powder
_exptl_crystal_F_000             536
_exptl_crystal_recrystallization_method 'From the Melt'
_pd_instr_location               ' BNL,NSLS-II, 28-ID'
_pd_meas_2theta_range_inc        0.006
_pd_meas_2theta_range_max        8.5
_pd_meas_2theta_range_min        0.8
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_prof_R_factor        3.003
_pd_proc_ls_prof_wR_expected     1.63
_pd_proc_ls_prof_wR_factor       3.545
_pd_spec_mounting                '0.5 mm kapton capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.208
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     38
_refine_ls_number_restraints     11
_refine_ls_R_I_factor            1.783
_refine_ls_shift/su_max          is
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c8fd00039e1.cif
_cod_data_source_block           ROY_R05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549372.cif.
;
_cod_original_cell_volume        1200.683(40)
_cod_database_code               1549372