4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one acetone hemisolvate
Subha Nandhini, M.; Krishnakumar, R. V.; Narasimhamurthy, T.; Vijayakumar, V.; Sundaravadivelu, M.; Natarajan, S.; Acta Crystallographica Section E 58 (2002) o1210–o1212; doi:10.1107/S1600536802017658

data_2201353
_publ_section_title
;
 4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one acetone hemisolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1210
_journal_page_last               o1212
_journal_paper_doi               10.1107/S1600536802017658
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2C32 H28 N2 O, C3 H6 O'
_chemical_formula_moiety         '2C32 H28 N2 O, C3 H6 O'
_chemical_formula_sum            'C67 H62 N4 O3'
_chemical_formula_weight         971.21
_chemical_name_systematic
;
4,8,9,10-Tetraphenyl-1,3-diazaadamantan-6-one acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.760(10)
_cell_angle_beta                 103.570(10)
_cell_angle_gamma                111.600(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6087(14)
_cell_length_b                   13.7214(12)
_cell_length_c                   17.056(2)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      12
_cell_volume                     2637.3(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10907
_diffrn_reflns_theta_full        58.88
_diffrn_reflns_theta_max         58.88
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.225
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.8497P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                5907
_reflns_number_total             7313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6210.cif
_cod_data_source_block           I
_cod_original_cell_volume        2637.4(5)
_cod_database_code               2201353
_cod_database_fobs_code          2201353