Decabromodiphenyl ether
Eriksson, Johan; Eriksson, Lars; Jakobsson, Eva; Acta Crystallographica Section C 55 (1999) 2169–2171; doi:10.1107/S0108270199008884

data_2009294
_publ_section_title
;
 Decabromodiphenyl ether
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2169
_journal_page_last               2171
_journal_paper_doi               10.1107/S0108270199008884
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 Br10 O'
_chemical_formula_sum            'C12 Br10 O'
_chemical_formula_weight         959.22
_chemical_name_common            Decabromodiphenylether
_chemical_name_systematic
;
 Decabromodiphenylether
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.337(14)
_cell_angle_beta                 84.339(14)
_cell_angle_gamma                63.179(13)
_cell_formula_units_Z            2
_cell_length_a                   8.3380(10)
_cell_length_b                   8.9730(10)
_cell_length_c                   14.393(2)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.5
_cell_volume                     947.0(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 1998)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1998)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9080
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    21.154
_exptl_absorpt_correction_T_max  0.2329
_exptl_absorpt_correction_T_min  0.0306
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; Stoe & Cie, 1998a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.364
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.865
_refine_ls_extinction_coef       0.00139(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.667
_refine_ls_goodness_of_fit_ref   1.844
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.667
_refine_ls_restrained_S_obs      1.844
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0450
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                3347
_reflns_number_total             4196
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1314.cif
_cod_data_source_block           w11c2
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009294