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_7232047
_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_formula_sum            'C12 H9 N3 O2 S'
_chemical_formula_weight         259.28
_chemical_name_common            ROY-OP
_chemical_name_systematic
5-methyl-2-[(2-nitrophenyl)amino]-3-thiophenecarbonitrile
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-13 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.118(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.651(2)
_cell_length_b                   13.243(3)
_cell_length_c                   11.624(4)
_cell_measurement_reflns_used    550
_cell_measurement_temperature    40(2)
_cell_volume                     1142.2(6)
_computing_cell_refinement       'SXD2001 (Gutmann, 2005)'
_computing_data_collection       SECI
_computing_data_reduction        'SXD2001 (Gutmann, 2017)'
_computing_molecular_graphics    'Mercury 3.6, (CCDC 2015)'
_computing_publication_material  'Mercury 3.6, (CCDC 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      166(13)
_diffrn_detector                 'scintillation counters'
_diffrn_detector_area_resol_mean 0.33
_diffrn_detector_details
;
Array of eleven flat square fiber-optically coupled scintillator PSD 
with 64 x 64 pixels and active area of 192 x 192 mm each
(resolution: 0.33 by 0.33 pixels/mm)
;
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.153
_diffrn_measurement_device_type  'time-of-flight diffractometer'
_diffrn_measurement_method       'time-of-flight profile data'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'white beam'
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.740
_diffrn_reflns_Laue_measured_fraction_max 0.153
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9984
_diffrn_reflns_point_group_measured_fraction_full 0.740
_diffrn_reflns_point_group_measured_fraction_max 0.153
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         86.766
_diffrn_reflns_theta_min         8.284
_diffrn_source                   'spallation source'
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             355
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_max          4
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          2
_refine_diff_density_max         2.230
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.414
_refine_ls_extinction_coef       0.0080(3)
_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   1.448
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         9984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0690
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9984
_reflns_number_total             9984
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01946k2.cif
_cod_data_source_block           ROY_OP_40K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '40 - 293' was changed to
'166(13)' - the average value was taken and precision was estimated.

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

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

 Adding full bibliography for 7232030--7232048.cif.
;
_cod_database_code               7232047
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33818