Diorthobenzenotetra(5',2'-tetrazolo)[5'-(2)-2'-(6)]cyclophane
Butler, Richard N.; McGinley, John M. G.; Mahon, Mary F.; Molloy, Kieran C.; NíBhrádaigh, Eithne P.; Acta Crystallographica Section E 57 (2001) o195–o197; doi:10.1107/S1600536801001398

data_2200232
_publ_section_title
;
 Diorthobenzenotetra(5',2'-tetrazolo)[5'-(2)-2'-(6)]cyclophane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o195
_journal_page_last               o197
_journal_paper_doi               10.1107/S1600536801001398
_journal_volume                  57
_journal_year                    2001
_chemical_formula_sum            'C28 H32 N16'
_chemical_formula_weight         592.70
_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                77.25(3)
_cell_angle_beta                 74.89(3)
_cell_angle_gamma                73.47(3)
_cell_formula_units_Z            1
_cell_length_a                   7.170(2)
_cell_length_b                   10.241(3)
_cell_length_c                   10.729(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.67
_cell_measurement_theta_min      13.87
_cell_volume                     719.9(4)
_computing_cell_refinement       'CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD (McArdle & Higgins, 1995)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/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  .0102
_diffrn_reflns_av_sigmaI/netI    .0453
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2441
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 80
_diffrn_standards_interval_time  150
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             312
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .166
_refine_diff_density_min         -.125
_refine_ls_extinction_coef       .061(7)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          .0574
_refine_ls_R_factor_gt           .0370
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.0022P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1047
_refine_ls_wR_factor_ref         .0983
_reflns_number_gt                1674
_reflns_number_total             2238
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6001.cif
_cod_data_source_block           93kcm4
_cod_database_code               2200232