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_7110714
_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(C H Cl3)'
_chemical_formula_sum            'C22.5 H14.5 Br2 Cl1.5 N2'
_chemical_formula_weight         525.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.832(7)
_cell_length_b                   16.754(5)
_cell_length_c                   18.084(9)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     4201(3)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8150
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.823
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072.0
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     511
_refine_ls_number_reflns         4503
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.006
_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         0.071
_reflns_number_gt                4503
_reflns_number_total             7879
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            907357dsup1.cif
_cod_data_source_block           2_4.(CHCl3)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      'P 21/c'
_cod_database_code               7110714