3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane–(naphthalen-1-yl)methanol (1/2)
Choi, Jong-Ha; Subhan, Md Abdus; Ryoo, Keon Sang; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) o102–; doi:10.1107/S160053681105272X

data_2233190
_publ_section_title
;
 3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane--(naphthalen-1-yl)methanol
 (1/2)
;
_journal_coeditor_code           HG5151
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o102
_journal_paper_doi               10.1107/S160053681105272X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H40 N4, 2C11 H10 O'
_chemical_formula_moiety         'C20 H40 N4, 2(C11 H10 O)'
_chemical_formula_sum            'C42 H60 N4 O2'
_chemical_formula_weight         652.94
_chemical_name_systematic
;
3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane--
(naphthalen-1-yl)methanol (1/2)
;
_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                92.500(4)
_cell_angle_beta                 97.961(4)
_cell_angle_gamma                96.666(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9706(4)
_cell_length_b                   9.4967(6)
_cell_length_c                   10.5580(5)
_cell_measurement_reflns_used    2968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2500
_cell_measurement_theta_min      2.7947
_cell_volume                     883.13(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6926
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_correction_T_min  0.9778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3915
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                2958
_reflns_number_total             3915
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5151.cif
_cod_data_source_block           I
_cod_database_code               2233190
_cod_database_fobs_code          2233190