2,4,6,8,10,12-Hexabenzyl-5-(nitromethylene)-2,4,6,8,10,12-hexaazatricyclo[7.3.0.0^3,7^]dodecane
Gilardi, Richard D.; Butcher, Ray J.; Acta Crystallographica Section E 58 (2002) o120–o122; doi:10.1107/S160053680200003X

data_2200945
_publ_section_title
2,4,6,8,10,12-Hexabenzyl-5-(nitromethylene)-2,4,6,8,10,12-hexaazatricyclo[7.3.0.0^3,7^]dodecane
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o120
_journal_page_last               o122
_journal_paper_doi               10.1107/S160053680200003X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C49 H49 N7 O2'
_chemical_formula_moiety         'C49 H49 N7 O2'
_chemical_formula_sum            'C49 H49 N7 O2'
_chemical_formula_weight         767.95
_chemical_name_common
;
2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)-
tricyclo[7.3.0.0^3,7^]dodecane
;
_chemical_name_systematic
;
2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)-
tricyclo[7.3.0.0^3,7^]dodecane
;
_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                71.449(2)
_cell_angle_beta                 86.811(3)
_cell_angle_gamma                86.953(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4199(15)
_cell_length_b                   11.7594(17)
_cell_length_c                   17.288(3)
_cell_measurement_reflns_used    7939
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2003.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0394
_diffrn_reflns_av_sigmaI/netI    .0648
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13583
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_number         166
_exptl_absorpt_coefficient_mu    .079
_exptl_absorpt_correction_T_max  .9920
_exptl_absorpt_correction_T_min  .9763
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Wuensch & Prewitt, 1965)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .1
_refine_diff_density_max         .293
_refine_diff_density_min         -.265
_refine_ls_extinction_coef       .0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          .0859
_refine_ls_R_factor_gt           .0587
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.7713P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1087
_refine_ls_wR_factor_ref         .1164
_reflns_number_gt                5974
_reflns_number_total             8141
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200945
_cod_database_fobs_code          2200945