Inclusion of polyhalomethanes by a tetrahalogenated diquinoline host
Ashmore, Jason; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; CrystEngComm 8 (2006) 923–; doi:10.1039/b613537d

data_7203664
_publ_section_title
;
 Inclusion of polyhalomethanes by a tetrahalogenated diquinoline host
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              923
_journal_paper_doi               10.1039/b613537d
_journal_volume                  8
_journal_year                    2006
_chemical_formula_moiety         'C35 H23 Br2 Cl2 N2,C H Br3'
_chemical_formula_sum            'C36 H23 Br5 Cl2 N2'
_chemical_formula_weight         954.0
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.081(6)
_cell_length_b                   14.094(4)
_cell_length_c                   12.065(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     3414.7(16)
_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_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2504
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.014
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.65
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.72
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1433
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          0.002
_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         0.065
_reflns_number_gt                1433
_reflns_number_total             2504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b613537d.txt
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_cod_original_cell_volume        3415(2)
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