Crystal structure and Hirshfeld surface analysis of 1-methyl-4-(2-methyl-10<i>H</i>-benzo[<i>b</i>]thieno[2,3-<i>e</i>][1,4]diazepin-4-yl)piperazin-1-ium 2,5-dihydroxybenzoate propan-2-ol monosolvate
Natchimuthu, V.; Sharmila, N.; Ravi, S.; Acta Crystallographica Section E 76 (2020) 1168–1172; doi:10.1107/S205698902000818X

data_2243460
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1-methyl-4-(2-methyl-10<i>H</i>-benzo[<i>b</i>]thieno[2,3-<i>e</i>][1,4]diazepin-4-yl)piperazin-1-ium
 2,5-dihydroxybenzoate propan-2-ol monosolvate
;
_journal_coeditor_code           MW2162
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1168
_journal_page_last               1172
_journal_paper_doi               10.1107/S205698902000818X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C17 H21 N4 S +, C7 H5 O4 -, C3 H8 O1'
_chemical_formula_moiety         'C17 H21 N4 S +, C7 H5 O4 -, C3 H8 O1'
_chemical_formula_sum            'C27 H34 N4 O5 S'
_chemical_formula_weight         526.64
_chemical_name_systematic
'1-Methyl-4-(2-methyl-10<i>H</i>-benzo[<i>b</i>]thieno[2,3-<i>e</i>][1,4]diazepin-4-yl)piperazin-1-ium 2,5-dihydroxybenzoate propan-2-ol monosolvate'
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.3810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4867(6)
_cell_length_b                   29.764(2)
_cell_length_c                   10.6334(8)
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.3
_cell_volume                     2678.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>QMOL</i> (Gans & Shalloway, 2001), Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
ORTEPIII (Burnett & Johnson, 1996), WinGX publication routines
(Farrugia, 2012)
and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2018)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25175
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       solid
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.313
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+1.7858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1431
_reflns_number_gt                4081
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mw2162sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243460
_cod_database_fobs_code          2243460
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              96390
_shelx_res_checksum              53984