A comparison of the solid state structures of the selenium(IV) compounds PhSeX3(X=Cl, Br).
Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Pritchard, Robin G.; Dalton transactions (Cambridge, England : 2003)  (2005) 1759–1761; doi:10.1039/b504241k

data_7008552
_publ_section_title
;
 A comparison of the solid state structures of the selenium(IV)
 compounds PhSeX3(X=Cl, Br).
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1759
_journal_page_last               1761
_journal_paper_doi               10.1039/b504241k
_journal_year                    2005
_chemical_formula_moiety         'C6 H5 Cl3 Se'
_chemical_formula_sum            'C6 H5 Cl3 Se'
_chemical_formula_weight         262.41
_chemical_name_common            phenylseleniumtrichloride
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.96(3)
_cell_angle_beta                 92.70(3)
_cell_angle_gamma                90.73(3)
_cell_formula_units_Z            4
_cell_length_a                   7.186(4)
_cell_length_b                   8.489(3)
_cell_length_c                   13.772(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      11.2
_cell_measurement_theta_min      8.4
_cell_volume                     828.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_sigmaI/netI    0.1669
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2870
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.414
_exptl_absorpt_correction_T_max  0.8545
_exptl_absorpt_correction_T_min  0.4107
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
A. C. T. North, D. C. Phillips and F. S. Mathews, Acta. Crystallogr.
Sect A, 1968, 24, 351-359.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1946
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1816
_reflns_number_gt                1298
_reflns_number_total             2870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504241k.txt
_cod_data_source_block           PhSeCl3
_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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0650P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        828.7(7)
_cod_database_code               7008552