8-Chloro-6-phenyl-4<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepin-5(6<i>H</i>)-one
Alberto Borassi; Maria M. Carnasciali; Angelo Mugnoli; Giorgio Roma; Acta Crystallographica Section C 56 (2000) 258–259; doi:10.1107/S0108270199014754

data_2010647
_publ_section_title
8-Chloro-6-phenyl-4<i>H</i>-[1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepin-5(6<i>H</i>)-one
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              258
_journal_page_last               259
_journal_paper_doi               10.1107/S0108270199014754
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H11 Cl N4 O'
_chemical_formula_sum            'C16 H11 Cl N4 O'
_chemical_formula_weight         310.74
_chemical_melting_point          571
_chemical_name_systematic
;
8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one
;
_space_group_IT_number           14
_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                90.00000
_cell_angle_beta                 103.67(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.983(4)
_cell_length_b                   8.863(2)
_cell_length_c                   9.784(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      16.5
_cell_volume                     1431.0(8)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius,  1989)'
_computing_data_reduction
'NRCVAX (Gabe et al., 1989) and CADABS (local software)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material
' PARST (Nardelli, 1983, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'NRCVAX and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w-\q scan mode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' X-ray '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0216
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4161
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .274
_exptl_absorpt_correction_T_max  .896
_exptl_absorpt_correction_T_min  .823
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      1.441
_exptl_crystal_density_method    'floating crystals method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640.0
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .40
_refine_diff_density_max         .26
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4157
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .0400
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.3463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1098
_reflns_number_gt                3462
_reflns_number_total             4161
_reflns_threshold_expression     'Fo > 4 \s(Fo)'
_cod_data_source_file            na1441.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_symmetry_cell_setting' value ' monoclinic ' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.3463P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0524P)^2^+0.3463P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               2010647
_cod_database_fobs_code          2010647