A Ditopic Azacryptate Proton Cage
Paula Morehouse; Md. Alamgir Hossain; José M. Llinares; Douglas Powell; Kristin Bowman-James; Inorganic Chemistry 42 (2003) 8131–8133; doi:10.1021/ic034972u

data_4312733
_publ_contact_author
; 
   Prof. Kristin Bowman-James
   Department of Chemistry 
   University of Kansas 
   Malott Hall, Room 2010
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       kbowman-james@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644278
_publ_section_title
;
 A Ditopic Azacryptate Proton Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8131
_journal_page_last               8133
_journal_paper_doi               10.1021/ic034972u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
'(C78 H92 N8 O12 S6) 2+, Br2 1-, (C H Cl3)1.87'
_chemical_formula_sum            'C79.87 H93.87 Br2 Cl5.62 N8 O12 S6'
_chemical_formula_weight         1909.59
_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                96.720(2)
_cell_angle_beta                 107.374(2)
_cell_angle_gamma                102.707(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2308(10)
_cell_length_b                   16.0947(11)
_cell_length_c                   19.8831(14)
_cell_measurement_reflns_used    5208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.21
_cell_volume                     4449.5(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scan frames'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25946
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        -0.15
_diffrn_standards_number         269
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_T_max  0.8933
_exptl_absorpt_correction_T_min  0.6553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1974
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.619
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         15615
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1582P)^2^+16.8500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2507
_reflns_number_gt                12404
_reflns_number_total             15615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034972usi20030815_122818_1.cif
_cod_data_source_block           compound_H2L(Br)2_
_cod_database_code               4312733