Preparation of solvent-free clathrand structures by the exclusion of an unwelcome guest
Bishop, Roger; Rahman, A. Noman M. M.; Ashmore, Jason; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 4 (2002) 605–; doi:10.1039/b210215c

data_7216566
_publ_section_title
;
 Preparation of solvent-free clathrand structures by the exclusion of an
 unwelcome guest
;
_journal_issue                   101
_journal_name_full               CrystEngComm
_journal_page_first              605
_journal_paper_doi               10.1039/b210215c
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         '3(C22 H12 Br4 N2),2(C7 H8)'
_chemical_formula_sum            'C80 H52 Br12 N6'
_chemical_formula_weight         2056.2
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                79.08(2)
_cell_angle_beta                 79.91(2)
_cell_angle_gamma                80.14(2)
_cell_formula_units_Z            2
_cell_length_a                   13.164(3)
_cell_length_b                   13.998(4)
_cell_length_c                   20.750(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3658.4(17)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10646
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.554
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5200
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.057
_reflns_number_gt                5200
_reflns_number_total             10149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b210215c.txt
_cod_data_source_block           DRB257_3(C22H12Br4N2).2(C7H8)
_cod_original_cell_volume        3658(2)
_cod_database_code               7216566