1,8-Diazabicyclo[6.6.6]eicosa-4,11,17-triyne: a flexible cage for protons, copper(I) and silver(I)
Kunze, Andreas; Gleiter, Rolf; Rominger, Frank; Chemical Communications  (1999) 171–; doi:10.1039/a808068b

data_7110395
_publ_section_title
;
 1,8-Diazabicyclo[6.6.6]eicosa-4,11,17-triyne: a flexible cage for
 protons, copper(I) and silver(I)
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              171
_journal_paper_doi               10.1039/a808068b
_journal_year                    1999
_chemical_formula_sum            'C19.25 H24.5 Ag Cl0.5 F3 N2 O3 S'
_chemical_formula_weight         546.56
_chemical_name_systematic
;
 ?
;
_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                65.5820(10)
_cell_angle_beta                 73.2750(10)
_cell_angle_gamma                64.6590(10)
_cell_formula_units_Z            4
_cell_length_a                   13.4273(2)
_cell_length_b                   13.9115(3)
_cell_length_c                   14.0299(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2137.02(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15934
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.420
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+4.9533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                6038
_reflns_number_total             7079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808068bsup1.cif
_cod_data_source_block           3-Ag+
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2137.02(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C19.25 H24.50 Ag Cl0.50 F3 N2 O3 S'
_cod_database_code               7110395