Journeys in crystal energy landscapes: actual and virtual structures in polymorphic 5-nitrobenzo[c][1,2,5]thiadiazole
Gentile, Francesco Silvio; Parisi, Emmanuele; Centore, Roberto; CrystEngComm 25 (2023) 859–865; doi:10.1039/D2CE01619B

data_7246064
_publ_section_title
;
 Journeys in crystal energy landscapes: actual and virtual structures in
 polymorphic 5-nitrobenzo[c][1,2,5]thiadiazole
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              859
_journal_page_last               865
_journal_paper_doi               10.1039/D2CE01619B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C6 H3 N3 O2 S'
_chemical_formula_sum            'C6 H3 N3 O2 S'
_chemical_formula_weight         181.17
_chemical_melting_point          398
_chemical_name_systematic
;
5-nitrobenzo[<i>c</i>][1,2,5]thiadiazole 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2023-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.02(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.812(3)
_cell_length_b                   8.905(4)
_cell_length_c                   10.498(5)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.873
_cell_measurement_theta_min      3.875
_cell_volume                     355.0(4)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg <i>et al.</i>, 2000)
;
_computing_data_collection       '<i>Collect</i> (Nonius, 1999)'
_computing_data_reduction
;
EvalCCD (Duisenberg <i>et al.</i>, 2003)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012),  
Mercury (Macrae <i>et al.</i>, 2006), and 
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on \k-goniostat
;
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation images, thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2117
_diffrn_reflns_point_group_measured_fraction_full 0.862
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.009
_diffrn_reflns_theta_min         3.004
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 <i>SADABS</i> (Bruker, 2001)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       plate
_exptl_crystal_F_000             184
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform/ethanol in the presence of CuCl2'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 336 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1288
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.668
_reflns_Friedel_fraction_full    0.726
_reflns_Friedel_fraction_max     0.673
_reflns_number_gt                982
_reflns_number_total             1288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01619b2.cif
_cod_data_source_block           1_polymorphII
_cod_depositor_comments          'Adding full bibliography for 7246064.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7246064
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.960
_shelx_res_checksum              83787
_shelx_hkl_checksum              61474