Synthesis and Study of the Spectroscopic and Redox Properties of RuII,PtII Mixed-Metal Complexes Bridged by 2,3,5,6-Tetrakis(2-pyridyl)pyrazine
Shengliang Zhao; Shamindri M. Arachchige; Carla Slebodnick; Karen J. Brewer; Inorganic Chemistry 47 (2008) 6144–6152; doi:10.1021/ic7023296

data_4305175
_publ_contact_author_address
;Department of Chemistry (0212)
Virginia Polytechnic Institute and State University
Blacksburg, VA 24061
;
_publ_contact_author_email       kbrewer@vt.edu
_publ_contact_author_fax         540-231-3255
_publ_contact_author_name        'Brewer, Karen J.'
_publ_contact_author_phone       540-231-6579
_publ_section_title
;
Synthesis and Study of the Spectroscopic and Redox Properties of
RuII,PtII Mixed-Metal Complexes Bridged by
2,3,5,6-Tetrakis(2-pyridyl)pyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6144
_journal_page_last               6152
_journal_paper_doi               10.1021/ic7023296
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C39 H27 Cl N9 Pt Ru, C7 H8, 3(F6 P)'
_chemical_formula_sum            'C46 H35 Cl F18 N9 P3 Pt Ru'
_chemical_formula_weight         1480.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.364(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4811(3)
_cell_length_b                   31.2657(7)
_cell_length_c                   19.9039(3)
_cell_measurement_reflns_used    15228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.19
_cell_measurement_theta_min      3.92
_cell_volume                     10226.6(3)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 3 CCD'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32695
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         3.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.286
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.273
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1384
_reflns_number_gt                6897
_reflns_number_total             9140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023296-file001_2.cif
_cod_data_source_block           cs1109
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 2/c'
_cod_database_code               4305175