A co-crystal of 3-(3,5-dinitrobenzoyl)-1,1-dimethylthiourea and <i>N</i>,<i>N</i>-dimethyl-3,5-dinitrobenzamide
Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan; Acta Crystallographica Section E 68 (2012) o3108–; doi:10.1107/S1600536812041864

data_2236739
_publ_section_title
;
 A co-crystal of 3-(3,5-dinitrobenzoyl)-1,1-dimethylthiourea and
 <i>N</i>,<i>N</i>-dimethyl-3,5-dinitrobenzamide
;
_journal_coeditor_code           XU5627
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3108
_journal_paper_doi               10.1107/S1600536812041864
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C10 H10 N4 O5 S, C9 H9 N3 O5'
_chemical_formula_moiety         'C10 H10 N4 O5 S, C9 H9 N3 O5'
_chemical_formula_sum            'C19 H19 N7 O10 S'
_chemical_formula_weight         537.47
_chemical_name_systematic
;
3-(3,5-Dinitrobenzoyl)-1,1-dimethylthiourea--<i>N</i>,<i>N</i>-dimethyl-
3,5-dinitrobenzamide (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.413(5)
_cell_angle_beta                 78.428(4)
_cell_angle_gamma                89.129(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8457(5)
_cell_length_b                   10.0057(5)
_cell_length_c                   12.5185(6)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.6
_cell_measurement_theta_min      3.7
_cell_volume                     1150.34(11)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Agilent Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7591
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         75.73
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.6276
_exptl_absorpt_correction_T_min  0.4882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Agilent, 2011)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         4597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.2475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                4099
_reflns_number_total             4597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5627.cif
_cod_data_source_block           I
_cod_original_cell_volume        1150.35(10)
_cod_database_code               2236739
_cod_database_fobs_code          2236739