Structural isomerism in (p-XC(6)H(4))SeCl(3) and (p-XC(6)H(4))SeBr(3) (X = F, Cl) compounds. Co-crystallisation of cis- and trans-dimeric forms of (p-ClC(6)H(4))SeCl(2)(μ-Cl)(2)(p-ClC(6)H(4))SeCl(2). A new structural modification for the "PhSeBr" reagent, Ph(2)Se(2)Br(2), containing an elongated Se-Se bond.
Barnes, Nicholas A.; Godfrey, Stephen M.; Ollerenshaw, Ruth T. A.; Khan, Rana Z.; Pritchard, Robin G.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 14583–14593; doi:10.1039/c2dt31539d

data_7020429
_publ_section_title
;
 Structural isomerism in (p-XC(6)H(4))SeCl(3) and (p-XC(6)H(4))SeBr(3) (X
 = F, Cl) compounds. Co-crystallisation of cis- and trans-dimeric forms of
 (p-ClC(6)H(4))SeCl(2)(\m-Cl)(2)(p-ClC(6)H(4))SeCl(2). A new structural
 modification for the &quot;PhSeBr&quot; reagent, Ph(2)Se(2)Br(2),
 containing an elongated Se-Se bond.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14583
_journal_page_last               14593
_journal_paper_doi               10.1039/c2dt31539d
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C6 H4 Br3 Cl Se'
_chemical_formula_weight         430.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-04T09:34:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-09-13 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 96.9800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.24800(10)
_cell_length_b                   25.3497(5)
_cell_length_c                   10.7265(3)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     1956.22(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.101193
_diffrn_orient_matrix_UB_12      -0.166006E-1
_diffrn_orient_matrix_UB_13      -0.587652E-1
_diffrn_orient_matrix_UB_21      -0.935028E-1
_diffrn_orient_matrix_UB_22      0.112886E-1
_diffrn_orient_matrix_UB_23      0.559357E-1
_diffrn_orient_matrix_UB_31      -0.183859E-1
_diffrn_orient_matrix_UB_32      0.33958E-1
_diffrn_orient_matrix_UB_33      -0.473224E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21237
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    16.301
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.1372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst., A51, 33-38.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.881
_refine_diff_density_min         -2.76
_refine_diff_density_rms         0.391
_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+15.1532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.166
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                3084
_reflns_number_total             3805
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31539d.txt
_cod_data_source_block           r_p-ClC6H4SeBr3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020429