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_4323841
_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            'C10 H8 N2 Se2'
_chemical_formula_weight         314.10
_chemical_melting_point          322
_chemical_name_systematic
;
 2,2'-Bispyridyldiselenide
;
_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'
_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                 101.493(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.129(2)
_cell_length_b                   5.7332(12)
_cell_length_c                   19.173(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      6.2
_cell_volume                     1091.1(4)
_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
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2060
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.738
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .329
_exptl_absorpt_correction_type   Psi-Scans
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1896
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1191
_refine_ls_wR_factor_obs         0.1023
_reflns_number_observed          1323
_reflns_number_total             1896
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951454d_2.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0659P)^2^+1.1939P] 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^)+(0.0659P)^2^+1.1939P] 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        1091.0(4)
_cod_database_code               4323841