(<i>S</i>)-8-Chloro-5-methyl-6-(3-methylbut-2-enyl)-2-thioxo-1<i>H</i>-4,5,6,7-tetrahydroimidazo[4,5,1-<i>jk</i>][1,4]benzodiazepinium bromide methanol solvate
Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Acta Crystallographica Section C 55 (1999) 1322–1325; doi:10.1107/S0108270199005892

data_2008809
_publ_section_title
;(<i>S</i>)-8-Chloro-5-methyl-6-(3-methylbut-2-enyl)-2-thioxo-1<i>H</i>-4,5,6,7-tetrahydroimidazo[4,5,1-<i>jk</i>][1,4]benzodiazepinium
 bromide methanol solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1322
_journal_page_last               1325
_journal_paper_doi               10.1107/S0108270199005892
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C16 H21 Cl1 N3 S1 1+, Br1 1-, C1 H4 O1'
_chemical_formula_sum            'C17 H25 Br Cl N3 O S'
_chemical_formula_weight         434.82
_chemical_name_systematic
;
(S)-8-Chloro-4,5,6,7-tetrahydro-5-methyl-6-(3-methyl-2-butenyl)imidazo
[4,5,1-jk][1,4]benzodiazepinium-2(1H)-thione Bromide Methanol Solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.498(4)
_cell_length_b                   9.666(5)
_cell_length_c                   28.04(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2032(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992b)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992c)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            6506
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        50.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.270
_exptl_absorpt_correction_T_max  .506
_exptl_absorpt_correction_T_min  .245
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1992a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .30
_refine_diff_density_max         .49
_refine_diff_density_min         -.47
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3581
_refine_ls_R_factor_all          .082
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0466P)^2^+1.2592P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .108
_refine_ls_wR_factor_ref         .108
_reflns_number_gt                2704
_reflns_number_total             3581
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            na1419.cif
_cod_data_source_block           na1419
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2032.(2)
_cod_original_formula_sum        'C17 H25 Br1 Cl1 N3 O1 S1'
_cod_database_code               2008809