5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole dimethylformamide hemisolvate
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x181378–; doi:10.1107/S2414314618013780

data_1550027
_publ_section_title
;
 5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole
 dimethylformamide hemisolvate
;
_journal_coeditor_code           SJ4192
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181378
_journal_paper_doi               10.1107/S2414314618013780
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C20 H17 Br N6 S, 1/2(C3 H7 N O)'
_chemical_formula_moiety         'C20 H17 Br N6 S, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C21.5 H20.5 Br N6.5 O0.5 S'
_chemical_formula_weight         489.91
_chemical_name_systematic
'5-[(4-Bromophenyl)diazenyl]-2-{2-[1-(1<i>H</i>-indol-3-yl)ethylidene]hydrazinyl}-4-methylthiazole dimethylformamide hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                81.671(5)
_cell_angle_beta                 81.344(5)
_cell_angle_gamma                80.469(5)
_cell_formula_units_Z            4
_cell_length_a                   9.9957(6)
_cell_length_b                   14.5325(9)
_cell_length_c                   15.8353(10)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0000
_cell_measurement_theta_min      3.2690
_cell_volume                     2225.6(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i>
(Cambridge Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.894
_diffrn_reflns_theta_min         1.311
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.567
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0515P)^2^+0.5647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5116
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4192sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-01-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2225.7(2)
_cod_original_formula_moiety     '2(C20 H17 Br N6 S), C3 H7 N O'
_cod_original_formula_iupac      '2C20 H17 Br N6 S, C3 H7 N O'
_cod_original_formula_sum        'C43 H41 Br2 N13 O S2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     979.83
_cod_database_code               1550027
_cod_database_fobs_code          1550027
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.931
_shelx_hkl_checksum              52278
_shelx_res_checksum              84207