Clathrate formation between halogenated species
Rahman, A. Noman M. M.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Chemical Communications  (1999) 2389–; doi:10.1039/a907357d

data_7110713
_publ_section_title
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 Clathrate formation between halogenated species
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_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2389
_journal_paper_doi               10.1039/a907357d
_journal_year                    1999
_chemical_formula_moiety         'C22 H14 Br2 N2, 0.5(C2 H3 Cl3)'
_chemical_formula_sum            'C23 H15.5 Br2 Cl1.5 N2'
_chemical_formula_weight         532.9
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.006(9)
_cell_length_b                   18.764(4)
_cell_length_c                   13.421(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     4280(3)
_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  0.056
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3937
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104.0
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1519
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0016F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.069
_reflns_number_gt                1519
_reflns_number_total             3761
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            907357dsup1.cif
_cod_data_source_block           1-4.(CH3CCl3)0.5
_cod_depositor_comments
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 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-09
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7110713