Portrayal of the Color Polymorphism in the 5-Acetyl-derivative of ROY
Nogueira, Bernardo Albuquerque; Carvalho, Maria; Paixão, José António; Eusébio, M. Ermelinda S.; Lopes, Susana M. M.; Pinho e Melo, Teresa M. V. D.; Fausto, Rui; CrystEngComm  (2022) –; doi:10.1039/D1CE01601F

data_7244174
_publ_section_title
;
 Portrayal of the Color Polymorphism in the 5-Acetyl-derivative of ROY
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D1CE01601F
_journal_year                    2022
_chemical_formula_moiety         'C13 H9 N3 O3 S'
_chemical_formula_sum            'C13 H9 N3 O3 S'
_chemical_formula_weight         287.29
_chemical_melting_point          454.2
_chemical_name_systematic
;
5-acetyl-2-((2-nitrophenyl)amino)thiophene-3-carbonitrile
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-16 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.795(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.451(3)
_cell_length_b                   14.4966(14)
_cell_length_c                   7.1113(7)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      43.397
_cell_measurement_theta_min      5.620
_cell_volume                     2610.3(5)
_computing_cell_refinement       'APEXIII (Bruker AXS, 2016)'
_computing_data_collection       'APEXIII (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector diffractometer  
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            207226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.413
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0545P)^2^+2.8905P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3090
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01601f5.cif
_cod_data_source_block           3Facetonad_a
_cod_original_cell_volume        2610.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244174
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              91852
_shelx_hkl_checksum              30937