Cytenamide trifluoroacetic acid solvate
Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.; Bardin, Julie; Acta Crystallographica Section E 64 (2008) o1215–o1216; doi:10.1107/S1600536808016577

data_2218634
_publ_section_title
;
 Cytenamide trifluoroacetic acid solvate
;
_journal_coeditor_code           CF2202
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1215
_journal_page_last               o1216
_journal_paper_doi               10.1107/S1600536808016577
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C16 H13 N O, C2 H F3 O2'
_chemical_formula_moiety         'C16 H13 N O, C2 H F3 O2'
_chemical_formula_sum            'C18 H14 F3 N O3'
_chemical_formula_weight         349.31
_chemical_name_common
;
Cytenamide trifluoroacetic acid solvate
;
_chemical_name_systematic
;
5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptatriene-5-carboxamide
trifluoroacetic acid solvate
;
_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
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 101.932(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1673(11)
_cell_length_b                   6.3235(6)
_cell_length_c                   21.4525(15)
_cell_measurement_reflns_used    1137
_cell_measurement_temperature    160
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1614.9(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
publCIF (Westrip, 2008) and
PLATON (Spek, 2003)
;
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10796
_diffrn_reflns_theta_full        25.492
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_min         3.057
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK/CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0446
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1778
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.000413
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.42P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1778
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                1423
_reflns_number_total             2995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H14 F3 N1 O3'
_cod_database_code               2218634
_cod_database_fobs_code          2218634