7,10-Dimethoxybenzo[b]carbazole
Seetharaman, J.; Rajan, S. S.; Acta Crystallographica Section C Crystal Structure Communications 51 (1995) 676–; doi:10.1107/S0108270194005135

data_2019364
_publ_section_title
;
 7,10-Dimethoxybenzo[b]carbazole
;
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              676
_journal_paper_doi               10.1107/S0108270194005135
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C18 H15 N1 O2'
_chemical_formula_sum            'C18 H15 N O2'
_chemical_formula_weight         277.31
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   12.294(3)
_cell_length_b                   12.294(3)
_cell_length_c                   15.945(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2087.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2258
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.62
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     499
_refine_ls_number_reflns         1525
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.041
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00259F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1525
_reflns_number_total             2258
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            vj1003sup1.cif
_cod_data_source_block           vj1003a
_cod_depositor_comments
;

    Adding symmetry operator '-x+y,-x,z+2/3' to the list given in
    _symmetry_equiv_pos_as_xyz, because:

    a) Updated list of symmetry operators forms a full group of symmetry
       operators of spacegroup 'P 31';

    b) Calculated summary chemical formula is now the same as given by
       the authors of publication.

    Andrius Merkys
    2014-07-01

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00259F^2^]' 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^(F) +
0.00259F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2087(3)
_cod_original_formula_sum        'C18 H15 N1 O2'
_cod_database_code               2019364