Structural behaviour of OP-ROY at extreme conditions
Funnell, Nicholas P.; Bull, Craig L.; Ridley, Christopher J.; Capelli, Silvia; CrystEngComm 21 (2019) 4473–; doi:10.1039/C8CE01946K

data_7232040
_publ_section_title
;
 Structural behaviour of OP-ROY at extreme conditions
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4473
_journal_paper_doi               10.1039/C8CE01946K
_journal_volume                  21
_journal_year                    2019
_chemical_compound_source        'TCI Chemicals'
_chemical_formula_moiety         'C12 H9 N3 O2 S1'
_chemical_formula_sum            'C12 H9 N3 O2 S'
_chemical_formula_weight         259.28
_chemical_name_common            ROY
_chemical_name_systematic
;
5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2018-11-13 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.712(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8305(5)
_cell_length_b                   12.9782(18)
_cell_length_c                   11.1656(13)
_cell_measurement_pressure       3.751(7)
_cell_measurement_temperature    295
_cell_volume                     965.54(19)
_diffrn_ambient_temperature      295
_diffrn_detector                 'ZnS scintillator'
_diffrn_detector_type            custom
_diffrn_measurement_device_type  'PEARL diffractometer'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           Neutron
_diffrn_source                   'Pulsed neutron source'
_diffrn_source_target            W
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Calculated using MANTID routines.
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_recrystallization_method 'Used as supplied'
_pd_char_colour                  Orange
_pd_instr_dist_spec/detc         800
_pd_instr_dist_src/spec          12800
_pd_instr_location
'ISIS Neutron Facility, Rutherford Appleton Laboratory'
_pd_meas_2theta_fixed            90
_pd_meas_scan_method             Time-of-flight
_pd_proc_info_data_reduction
;
Custom ISIS software
;
_pd_proc_info_excluded_regions
;
?

;
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
;
No requirement for preferred orientation correction
;
_pd_proc_ls_profile_function
;
Voigt function convoluted with a back-to-back double exponential.
;
_pd_proc_ls_prof_R_factor        4.707
_pd_proc_ls_prof_wR_factor       1.670
_pd_spec_mounting                'TiZr Capsule'
_pd_spec_mount_mode              transmission
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           sparse
_refine_ls_number_parameters     56
_refine_ls_number_restraints     4
_refine_ls_R_I_factor            1.090
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c8ce01946k2.cif
_cod_data_source_block           ROY_OP_3p751GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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.

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

 Adding full bibliography for 7232030--7232048.cif.
;
_cod_original_cell_volume        965.53(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H9 N3 O2 S1'
_cod_database_code               7232040
_pd_proc_ls_prof_r_expected      1.425