Chlordiazepoxide dichloromethane monosolvate
Fischer, Andreas; Acta Crystallographica Section E 68 (2012) o1011–; doi:10.1107/S1600536812009695

data_2234223
_publ_section_title
;
 Chlordiazepoxide dichloromethane monosolvate
;
_journal_coeditor_code           HB6668
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1011
_journal_paper_doi               10.1107/S1600536812009695
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H14 Cl N3 O, C H2 Cl2'
_chemical_formula_moiety         'C16 H14 Cl N3 O, C H2 Cl2'
_chemical_formula_sum            'C17 H16 Cl3 N3 O'
_chemical_formula_weight         384.694
_chemical_name_systematic
;
7-chloro-2-methylamino-5-phenyl-3<i>H</i>-1,4-benzodiazepine 4-oxide
dichloromethane monosolvate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.284(11)
_cell_angle_beta                 93.821(9)
_cell_angle_gamma                108.499(13)
_cell_formula_units_Z            2
_cell_length_a                   7.8310(12)
_cell_length_b                   9.461(2)
_cell_length_c                   12.6947(5)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    173
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      8.7
_cell_volume                     885.4(2)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2007).'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       \f&\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.028
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20348
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.51
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.7625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3124
_reflns_number_total             4040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6668.cif
_cod_data_source_block           I
_cod_database_code               2234223
_cod_database_fobs_code          2234223