5,12-Dimethyl-3,10-diphenyl-1,3,4,8,10,11-hexaazatetracyclo[6.6.1.0^2,6^.0^9,13^]pentadeca-2(6),4,9(13),11-tetraene, a new Tröger's base analogue
Moreno-Fuquen, Rodolfo; Abonia, Rodrigo; Valderrama-Naranjo, Jaime; Albornoz, Andrea; Mariezcurrena, Raul; Acta Crystallographica Section C 57 (2001) 281–283; doi:10.1107/S0108270100012531

data_2011828
_publ_section_title
;5,12-Dimethyl-3,10-diphenyl-1,3,4,8,10,11-hexaazatetracyclo[6.6.1.0^2,6^.0^9,13^]pentadeca-2(6),4,9(13),11-tetraene,
 a new Tr\"oger's base analogue
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              281
_journal_page_last               283
_journal_paper_doi               10.1107/S0108270100012531
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C23 H22 N6'
_chemical_formula_sum            'C23 H22 N6'
_chemical_formula_weight         382.46
_chemical_melting_point          393
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                75.270(2)
_cell_angle_beta                 73.070(2)
_cell_angle_gamma                76.270(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2240(10)
_cell_length_b                   13.6500(10)
_cell_length_c                   14.1100(10)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      20.52
_cell_volume                     1968.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0912
_diffrn_reflns_av_sigmaI/netI    .0645
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7664
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       transparent_prisms
_exptl_crystal_F_000             808
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .12
_refine_diff_density_max         .165
_refine_diff_density_min         -.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .098
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .141
_reflns_number_gt                4249
_reflns_number_total             7332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1110.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0251P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0251P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011828
_cod_database_fobs_code          2011828