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_4305174
_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
'C48 H32 Cl2 N12 Pt2 Ru, C4 H10 O, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C56 H48 Cl2 F24 N14 O P4 Pt2 Ru'
_chemical_formula_weight         2075.11
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4793(2)
_cell_length_b                   24.3668(5)
_cell_length_c                   22.5775(4)
_cell_measurement_reflns_used    11638
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      3.76
_cell_volume                     6677.5(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39337
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.92
_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    4.700
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         11739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                8771
_reflns_number_total             11739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7023296-file001_1.cif
_cod_data_source_block           cs1081
_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      'P 21/c'
_cod_database_code               4305174