8,9,10,11-Tetrahydrobenz[<i>c</i>]acridine
Ray, J. K.; Haldar, M. K.; Nigam, G. D.; Sivakumar, K.; Fun, H.-K.; Acta Crystallographica Section C 52 (1996) 1813–1815; doi:10.1107/S0108270196002132

data_2005106
_publ_section_title
;
 8,9,10,11-Tetrahydrobenz[<i>c</i>]acridine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1813
_journal_page_last               1815
_journal_paper_doi               10.1107/S0108270196002132
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H15 N1'
_chemical_formula_sum            'C17 H15 N'
_chemical_formula_weight         233.30
_chemical_name_systematic
;
8,9,10,11-Tetrahydrobenz[c]acridine.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 105.539(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4402(8)
_cell_length_b                   14.8767(13)
_cell_length_c                   11.5652(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1233.3(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
'SHELXL93. Molecular geometry: PARST (Nardelli, 1983b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3721
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.144
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.187
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0803P)^2^ + 0.0166P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1356
_refine_ls_wR_factor_obs         0.1279
_reflns_number_observed          2078
_reflns_number_total             2827
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1059.cif
_cod_data_source_block           jrmh1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C17 H15 N1'
_cod_database_code               2005106