Reactions of Ph4Se4Br4 with tertiary phosphines. Structural isomerism within a series of R3PSe(Ph)Br compounds.
Barnes, Nicholas A.; Godfrey, Stephen M.; Halton, Ruth T. A.; Mushtaq, Imrana; Pritchard, Robin G.; Sarwar, Shamsa; Dalton transactions (Cambridge, England : 2003)  (2006) 1517–1523; doi:10.1039/b516784a

data_7007060
_publ_section_title
;
 Reactions of Ph4Se4Br4 with tertiary phosphines. Structural isomerism
 within a series of R3PSe(Ph)Br compounds.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1517
_journal_page_last               1523
_journal_paper_doi               10.1039/b516784a
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H5 Br1 Se1'
_chemical_formula_structural     'C6 H5 Br1 Se1'
_chemical_formula_sum            'C6 H5 Br Se'
_chemical_formula_weight         235.97
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-07-06T09:28:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.172(2)
_cell_length_b                   13.183(2)
_cell_length_c                   15.724(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      11.3
_cell_measurement_wavelength     0.71073
_cell_volume                     2675.9(8)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.11911E-1
_diffrn_orient_matrix_UB_12      -0.27263E-1
_diffrn_orient_matrix_UB_13      -0.60529E-1
_diffrn_orient_matrix_UB_21      0.25684E-1
_diffrn_orient_matrix_UB_22      -0.68031E-1
_diffrn_orient_matrix_UB_23      0.22992E-1
_diffrn_orient_matrix_UB_31      -0.72111E-1
_diffrn_orient_matrix_UB_32      -0.19552E-1
_diffrn_orient_matrix_UB_33      0.4318E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4663
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.47
_exptl_absorpt_correction_T_max  0.5007
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was 3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4663
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0537P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                3597
_reflns_number_total             4663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516784a.txt
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7007060
_exptl_absorpt_factor_mur        0
_exptl_absorpt_correction_t_ave  0.7325
_diffrn_standards_decay_corr_max 1.02
_diffrn_standards_decay_corr_min 0.963