Acridine form IX
Stephens, Peter W.; Schur, Einat; Lapidus, Saul H.; Bernstein, Joel; Acta Crystallographica Section E 75 (2019) 489–491; doi:10.1107/S2056989019003645

data_2242872
_publ_section_title
;
 Acridine form IX
;
_journal_coeditor_code           EB2017
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S2056989019003645
_journal_volume                  75
_journal_year                    2019
_chemical_formula_analytical     'C13 H9 N'
_chemical_formula_moiety         'C13 H9 N'
_chemical_formula_structural     'C13 H9 N'
_chemical_formula_sum            'C13 H9 N'
_chemical_formula_weight         179.21
_chemical_name_common            Acridine
_chemical_name_systematic
;
Acridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.0618(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.28453(11)
_cell_length_b                   12.38182(12)
_cell_length_c                   6.67905(9)
_cell_measurement_temperature    295
_cell_volume                     932.613(18)
_computing_cell_refinement
;
TOPAS-Academic (Coelho, 2016)
;
_computing_data_collection       spec
_computing_data_reduction
;
TOPAS-Academic (Coelho, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
TOPAS-Academic (Coelho, 2016)
;
_computing_structure_solution
;
TOPAS-Academic (Coelho, 2016)
;
_diffrn_ambient_temperature      295
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type
;
Huber 401 diffractometer, Ge(111) analyzer crystal
;
_diffrn_radiation_monochromator  'Channel cut Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699789
_diffrn_source                   'National Synchrotron Light Source'
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.276
_pd_block_id                     AcridineIX
_pd_char_colour                  yellow-white
_pd_char_particle_morphology     'thin needles'
_pd_instr_location
;
Beamline X16C, National Synchrotron Light Source
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        35
_pd_meas_2theta_range_min        2
_pd_meas_number_of_points        6601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        .005
_pd_proc_2theta_range_max        35
_pd_proc_2theta_range_min        2
_pd_proc_ls_background_function  '9th order Chebyshev plus broad pseudo-Voigt'
_pd_proc_ls_pref_orient_corr
;
March parameter 1.084 in (1 0 0) direction
;
_pd_proc_ls_profile_function
;
Convolution of Gaussian and Lorentzian, with anisotropic strain broadening
per Stephens (1999).
;
_pd_proc_ls_prof_R_factor        .0411
_pd_proc_ls_prof_wR_expected     .0282
_pd_proc_ls_prof_wR_factor       .0503
_pd_proc_wavelength              0.699789
_pd_spec_mounting
;
1 mm glass capillary, spun during data collection
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              8
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.784
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     81
_refine_ls_number_restraints     12
_refine_ls_shift/su_max          .02
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            eb2017sup1.cif
_cod_data_source_block           I
_cod_database_code               2242872
_cod_database_fobs_code          2242872