2,12-Dibromo-5,6-dihydrodibenz[<i>c</i>,<i>h</i>]acridine
Jayanta Kumar Ray; Manash Kumar Haldar; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 53 (1997) 1617–1619; doi:10.1107/S0108270197009372

data_2006708
_publ_section_title
;
 2,12-Dibromo-5,6-dihydrodibenz[<i>c</i>,<i>h</i>]acridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1617
_journal_page_last               1619
_journal_paper_doi               10.1107/S0108270197009372
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C21 H13 Br2 N'
_chemical_formula_weight         439.14
_chemical_name_systematic
;
2,12-dibromo-5,6-dihydrodibenz[c,h]acridine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.262(2)
_cell_length_b                   7.0960(10)
_cell_length_c                   26.315(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      5.44
_cell_volume                     3292.5(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4737
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   'empirical \y-scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.865
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_obs          .0410
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1033
_refine_ls_wR_factor_obs         .0857
_reflns_number_observed          1897
_reflns_number_total             3732
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1331.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0451P)^2^] 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^)+(0.0451P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3292.5(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006708