Structural, UV-Visible, and Electrochemical Studies on 2,3-Dicyano-5,6-di-2-pyridylpyrazine, [(CN)2Py2Pyz], Related Species and Its Complexes [(CN)2Py2PyzMCl2] (M = PtII, PdII)
Xiaohui Cai; Maria Pia Donzello; Elisa Viola; Corrado Rizzoli; Claudio Ercolani; Karl M. Kadish; Inorganic Chemistry 48 (2009) 7086–7098; doi:10.1021/ic8023277

data_4302809
_publ_contact_author
;
 Prof. Corrado Rizzoli
 Universit\'a degli Studi di Parma
 Dipartimento di Chimica Generale ed Inorganica,
 Chimica Analitica, Chimica Fisica
 Viale G. P. Usberti 17/A
 I-43100 Parma"
 Italy
;
_publ_section_title
;
Structural, UV-Visible, and Electrochemical Studies on
2,3-Dicyano-5,6-di-2-pyridylpyrazine, [(CN)2Py2Pyz], Related Species and
Its Complexes [(CN)2Py2PyzMCl2] (M = PtII, PdII)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7086
_journal_page_last               7098
_journal_paper_doi               10.1021/ic8023277
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C16 H8 Cl2 N6 Pt, 0.875(C2 H3 N)'
_chemical_formula_sum            'C17.75 H10.625 Cl2 N6.875 Pt'
_chemical_formula_weight         586.20
_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_date             17/05/2007
_audit_creation_method           'ModiCIF v2.00'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4777(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5966(6)
_cell_length_b                   13.0168(7)
_cell_length_c                   28.4197(16)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      3.16
_cell_volume                     4218.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELX97-L (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w 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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37603
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.922
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2218
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.340
_refine_diff_density_min         -1.038
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                4704
_reflns_number_total             7467
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8023277_si_001.cif
_cod_data_source_block           ER26
_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.

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               4302809