Pyrazine as a building block for molecular architectures with PtII.
Willermann, Michael; Mulcahy, Clodagh; Sigel, Roland K. O.; Cerdà, Marta Morell; Freisinger, Eva; Sanz Miguel, Pablo J.; Roitzsch, Michael; Lippert, Bernhard; Inorganic chemistry 45 (2006) 2093–2099; doi:10.1021/ic051966k

data_4340228
_publ_section_title
;
 Pyrazine as a building block for molecular architectures with PtII.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2093
_journal_page_last               2099
_journal_paper_doi               10.1021/ic051966k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C4 H16 Cl2 N6 Pt2, 2(Cl O4)'
_chemical_formula_sum            'C4 H16 Cl4 N6 O8 Pt2'
_chemical_formula_weight         808.21
_chemical_name_systematic        ?
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.30(3)
_cell_angle_beta                 118.70(3)
_cell_angle_gamma                116.29(3)
_cell_formula_units_Z            2
_cell_length_a                   10.429(2)
_cell_length_b                   10.488(2)
_cell_length_c                   10.575(2)
_cell_measurement_reflns_used    2786
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.69
_cell_volume                     854.2(6)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection
'Collect, datacollection software, Nonius, 1998'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS(VMS)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.712
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_device       Enraf-Nonius-KappaCCD
_diffrn_measurement_method       'profile fitted'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10441
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    17.032
_exptl_absorpt_correction_T_min  '0.592539 * Tmax'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0208
_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^)+(0.0260P)^2^+3.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                2580
_reflns_number_total             2786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051966k_4b_freis.cif
_cod_data_source_block           2
_cod_original_cell_volume        854.2(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340228
_exptl_absorpt_correction_t_max-expected 0.1243