Coordination Chemistry of 2,2'-Dipyridyl Diselenide: X-ray Crystal Structures of PySeSePy, [Zn(PySeSePddy)Cl~2~], [(PySeSePy):Hg(C~6~F~5~)~2~], [Mo(SePy)~2~(CO)~3~], [W(SePy)~2~(CO)~3~], and [Fe(SePy)~2~(CO)~2~] (PySeSePy = C~5~H~4~NSeSeC~5~H~4~N; SePy = [C~5~H~4~N(2-Se)-N,Se])
Carsten O. Kienitz; Carsten Thöne; Peter G. Jones; Inorganic Chemistry 35 (1996) 3990–3997; doi:10.1021/ic951454d

data_4323845
_publ_contact_author
;
      Peter G. Jones
      Institut f\"ur Anorganische und Analytische Chemie
      Technische Universit\"at Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
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_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5322'
_publ_section_title
;
 Coordination Chemistry of 2,2'-Dipyridyl Diselenide: X-ray Crystal
 Structures of PySeSePy, [Zn(PySeSePddy)Cl~2~],
 [(PySeSePy):Hg(C~6~F~5~)~2~], [Mo(SePy)~2~(CO)~3~], [W(SePy)~2~(CO)~3~],
 and [Fe(SePy)~2~(CO)~2~] (PySeSePy = C~5~H~4~NSeSeC~5~H~4~N; SePy =
 [C~5~H~4~N(2-Se)-N,Se])
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3990
_journal_page_last               3997
_journal_paper_doi               10.1021/ic951454d
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C13 H8 N2 O3 Se2 W'
_chemical_formula_weight         581.98
_chemical_name_systematic
;
 Bis(pyridine-2-selenolato-N,Se)-tricarbonyltungsten
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.303(2)
_cell_length_b                   12.853(2)
_cell_length_c                   13.232(2)
_cell_measurement_reflns_used    63
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1493.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       Omega-Scans
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4839
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.617
_exptl_absorpt_correction_T_max  .961
_exptl_absorpt_correction_T_min  .366
_exptl_absorpt_correction_type   Psi-Scans
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.588
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.28
_refine_diff_density_max         3.289
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.268
_refine_ls_extinction_coef       0.0049(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_all   1.030
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0986
_refine_ls_wR_factor_obs         0.0962
_reflns_number_observed          2981
_reflns_number_total             3416
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951454d_6.cif
_cod_data_source_block           palate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0679P)^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^)+(0.0679P)^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 
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_cod_database_code               4323845