Commensurate and incommensurate structures of~the hexabromotellurate(IV) bis{dibromodiselenate(I)} ion ‒ [(C~2~H~5~)~<i>n~</i>(C~6~H~5~)~4{-~<i>n</i>}P]~2~[TeBr~6~(Se~2~Br~2~)~2~], <i>n</i>=0,1
Janickis, Vitalijus; Nečas, Marek; Novosad, Josef; Dušek, Michal; Petříček, Václav; Acta Crystallographica Section B 58 (2002) 977–985; doi:10.1107/S010876810201772X

data_2103499
_publ_section_title
;
 Commensurate and incommensurate structures of~the
 hexabromotellurate(IV) bis{dibromodiselenate(I)} ion --
 [(C~2~H~5~)~<i>n~</i>(C~6~H~5~)~4{-~<i>n</i>}P]~2~[TeBr~6~(Se~2~Br~2~)~2~],
 <i>n</i>=0,1
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              977
_journal_page_last               985
_journal_paper_doi               10.1107/S010876810201772X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C40 H40 Br10 P2 Se4 Te'
_chemical_formula_weight         1825.2
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.363(2)
_cell_length_b                   12.830(3)
_cell_length_c                   19.666(4)
_cell_measurement_temperature    120(2)
_cell_volume                     2612.4(10)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  'KUMA CCD'
_diffrn_measurement_method       Integration
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18202
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    11.094
_exptl_absorpt_correction_T_max  0.2869
_exptl_absorpt_correction_T_min  0.1680
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.32
_exptl_crystal_density_meas      2.25
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.22
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4803
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0021
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0388
_reflns_number_gt                4803
_reflns_number_total             6065
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn0022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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:

'_diffrn_ambient_temperature' value '120(2)K' was changed to '120(2)'
- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '120(2)K' was changed to '120(2)'
- the value should be numeric and without a unit
designator.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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 

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         912.6
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C20 H20 Br5 P1 Se2 Te0.5'
_cod_database_code               2103499
_cod_database_fobs_code          2103499