9-(Thio-2'-methyl-4'-nitrophenyl) acridine
Mrozek, Agnieszka; Karolak-Wojciechowska, Janina; Amiel, Pascale; Barbe, Jacques; Acta Crystallographica Section E 58 (2002) o1065–o1067; doi:10.1107/S1600536802015763

data_2201286
_publ_section_title
;
 9-(Thio-2'-methyl-4'-nitrophenyl) acridine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1065
_journal_page_last               o1067
_journal_paper_doi               10.1107/S1600536802015763
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C20 H14 N2 O2 S'
_chemical_formula_sum            'C20 H14 N2 O2 S'
_chemical_formula_weight         346.39
_chemical_name_systematic        '9-thio-2-methyl-4-nitrophenyl) 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.826(2)
_cell_length_b                   7.1710(10)
_cell_length_c                   23.941(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      10
_cell_volume                     1652.7(6)
_computing_cell_refinement       'KM4 Software'
_computing_data_collection       'KM4 Software (Kuma 1993)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki et al., 1998)'
_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 (Farrugia 1997)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.626
_diffrn_measured_fraction_theta_max 0.626
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2670
_diffrn_reflns_theta_full        80.91
_diffrn_reflns_theta_max         80.91
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.395
_refine_ls_extinction_coef       0.0118(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0874P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                1802
_reflns_number_total             2469
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6174.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1652.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201286
_cod_database_fobs_code          2201286