Structure of the ion-pair charge-transfer complex (methylviologen)^2+^[Pd(mnt)~2~]^2{‒^}
Lemke, M.; Knoch, F.; Kisch, H.; Acta Crystallographica Section C 49 (1993) 1630–1632; doi:10.1107/S0108270193003129

data_2001385
_publ_contact_author
;
Prof. Dr. Horst Kisch
Institut f\"ur Anorganische Chemie der Universit\"at Erlangen-N\"urnberg
Egerlandstrasse 1
W-8520 Erlangen Germany
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_publ_section_title
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 Structure of the ion-pair charge-transfer complex
 (methylviologen)^2+^[Pd(mnt)~2~]^2{--^}
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1630
_journal_page_last               1632
_journal_paper_doi               10.1107/S0108270193003129
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C20 H14 N6 Pd S4'
_chemical_formula_weight         573.03
_chemical_name_common
;
(Methyl viologen) bis(cis-1,2-dicyanoethene-1,2-dithiolato)palladate(II)
;
_chemical_name_systematic
;
(N,N'-dimethyl-4,4'-bipyridinium)bis(cis-1,2-dicyan0ethene-1,2-di
thiolato)palladate(II)
;
_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_type_scat_source           'Siemens SHELXTL-PLUS (VMS),(Sheldrick,(991)'
_cell_angle_alpha                96.58(2)
_cell_angle_beta                 98.18(3)
_cell_angle_gamma                87.80(2)
_cell_formula_units_Z            1
_cell_length_a                   7.659(2)
_cell_length_b                   11.158(2)
_cell_length_c                   6.559(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.41
_cell_measurement_theta_min      17.36
_cell_volume                     551.0(2)
_computing_cell_refinement
;
Siemens P3/V Data Collection System
;
_computing_data_collection
;
Siemens P3/V Data Collection System
;
_computing_data_reduction
;
Siemens SHELXTL-PLUS (VMS) XDISK
;
_computing_molecular_graphics
;
Siemens SHELXTL-PLUS (VMS) XP
;
_computing_publication_material
;
Siemens SHELXTL-PLUS (VMS) XPUB
;
_computing_structure_refinement
;
Siemens SHELXTL-PLUS (VMS) XLS
;
_computing_structure_solution
;
Siemens SHELXTL-PLUS (VMS) XS
;
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         xray-tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3796
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        'within statistical fluctuation'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.242
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_description       rhombohedral
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.77
_refine_ls_hydrogen_treatment
;
Not refined (riding model calculation)
;
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2102
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F~o~)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0294
_reflns_number_observed          2102
_reflns_number_total             2417
_reflns_observed_criterion       'F > 4.0\s(F)'
_cod_data_source_file            sh1047.cif
_cod_data_source_block           sh1047_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
calc w=1/[\s^2^(F~o~)]' 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^(F~o~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        551.0(3)
_cod_original_formula_sum        'C20 H14 N6 Pd1 S4'
_cod_database_code               2001385