Cytenamide–1,4-dioxane (2/1)
Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.; Acta Crystallographica Section E 64 (2008) o1345–o1346; doi:10.1107/S1600536808018709

data_2218835
_publ_section_title
;
 Cytenamide--1,4-dioxane (2/1)
;
_journal_coeditor_code           TK2275
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1345
_journal_page_last               o1346
_journal_paper_doi               10.1107/S1600536808018709
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C16 H13 N O, C4 H8 O2'
_chemical_formula_moiety         '2C16 H13 N O, C4 H8 O2'
_chemical_formula_sum            'C36 H34 N2 O4'
_chemical_formula_weight         558.68
_chemical_name_common            'Cytenamide--1,4-dioxane (2/1)'
_chemical_name_systematic
;
5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide 1,4-dioxane hemisolvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90.313(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0888(7)
_cell_length_b                   5.6066(2)
_cell_length_c                   21.1050(6)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    160
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2850.32(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      160
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Oxford Diffraction Gemini S'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23004
_diffrn_reflns_reduction_process
;
Scaled and merged with <i>SORTAV</i>
;
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.559
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSPACK; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick w=1/[\s^2^(F^2^) + (0.03P)^2^ + 2.31P],
where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                3677
_reflns_number_total             5125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2275.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218835
_cod_database_fobs_code          2218835