Rerefinement of decabromodiphenyl ether from new area-detector data
Mrse, Anthony A.; Watkins, Steven F.; Fronczek, Frank R.; Acta Crystallographica Section C 56 (2000) e576–e577; doi:10.1107/S0108270100015699

data_2011635
_publ_section_title
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 Rerefinement of decabromodiphenyl ether from new area-detector data
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e576
_journal_page_last               e577
_journal_paper_doi               10.1107/S0108270100015699
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 Br10 O'
_chemical_formula_sum            'C12 Br10 O'
_chemical_formula_weight         959.22
_chemical_name_common            'decabromodiphenyl ether'
_chemical_name_systematic
;
1-(2,3,4,5,6-pentabromophenoxy)-2,3,4,5,6-pentabromobenzene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.407(3)
_cell_angle_beta                 84.441(2)
_cell_angle_gamma                63.194(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3070(5)
_cell_length_b                   8.9554(4)
_cell_length_c                   14.3472(8)
_cell_measurement_reflns_used    12388
_cell_measurement_temperature    100
_cell_measurement_theta_max      40.2
_cell_measurement_theta_min      2.5
_cell_volume                     939.02(9)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'coordinates of Eriksson, et al. (1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .927
_diffrn_measured_fraction_theta_max .927
_diffrn_measurement_device       'KappaCCD (with Oxford Cryosystems Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .095
_diffrn_reflns_av_sigmaI/netI    .167
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12388
_diffrn_reflns_theta_full        40.2
_diffrn_reflns_theta_max         40.2
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.34
_exptl_absorpt_correction_T_max  .344
_exptl_absorpt_correction_T_min  .140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             860
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .05
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.81
_refine_ls_extinction_coef       .00156(12)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .892
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .892
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0227P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                4884
_reflns_number_total             10939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0425.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        938.97(9)
_cod_database_code               2011635
_cod_database_fobs_code          2011635