7,8,10,11,12,13-Hexahydro-4-methylnaphtho[2,3-<i>c</i>]acridine
Jayanta Kumar Ray; Manas Kumar Haldar; Susmita Gupta; Kandasamy Chinnakali; Hoong-Kun Fun; Acta Crystallographica Section C 55 (1999) 397–399; doi:10.1107/S0108270198013225

data_2008215
_publ_section_title
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 7,8,10,11,12,13-Hexahydro-4-methylnaphtho[2,3-<i>c</i>]acridine
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              397
_journal_page_last               399
_journal_paper_doi               10.1107/S0108270198013225
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C22 H21 N'
_chemical_formula_weight         299.40
_chemical_name_systematic
;
1,2,3,4,6,7-hexahydro-10-methyl-naphtho[2,3-c]acridine
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.291(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2516(8)
_cell_length_b                   13.2439(9)
_cell_length_c                   10.1913(7)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.02
_cell_volume                     1653.61(19)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w 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  0.045
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11105
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.163
_refine_ls_R_factor_gt           0.074
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.241
_reflns_number_gt                1839
_reflns_number_total             4159
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1281.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.318P] 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^)+(0.0964P)^2^+0.318P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008215