Structure of 5,10-dihydro-3-phenylimino-1,2,4-thiaselenazolo[4,5-<i>b</i>][2,4]benzodiazepine
Billing, D. G.; Boeyens, J. C. A.; Haag, W.; Lai, L.-L.; Reid, D. H.; Acta Crystallographica Section C 49 (1993) 1781–1783; doi:10.1107/S0108270193001611

data_2001306
_publ_section_title
;Structure of
 5,10-dihydro-3-phenylimino-1,2,4-thiaselenazolo[4,5-<i>b</i>][2,4]benzodiazepine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1781
_journal_page_last               1783
_journal_paper_doi               10.1107/S0108270193001611
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H13 N3 S Se'
_chemical_formula_weight         358.325
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.922(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1029(7)
_cell_length_b                   14.5274(9)
_cell_length_c                   10.8606(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_volume                     1498.61(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2709
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        26.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Needle
_exptl_crystal_size_max          1.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3139
_refine_diff_density_min         -0.6066
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1727
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.162
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.5183/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0349
_reflns_number_observed          1727
_reflns_number_total             2104
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1038.cif
_cod_data_source_block           hu1038_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.5183/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1.5183/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1498.6
_cod_database_code               2001306