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_4340227
_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 H7 N4 O3 Pt0.50'
_chemical_formula_sum            'C4 H7 N4 O3 Pt0.5'
_chemical_formula_weight         256.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8601(16)
_cell_length_b                   11.126(2)
_cell_length_c                   8.9545(18)
_cell_measurement_reflns_used    8110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.6
_cell_volume                     761.7(3)
_computing_cell_refinement       'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_computing_data_collection       'collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski, Minor, 1997)'
_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      293(2)
_diffrn_detector_area_resol_mean '19 vertical, 18 horizontal'
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1693
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 2
_diffrn_standards_interval_time  28
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    9.256
_exptl_absorpt_correction_T_max  0.0768
_exptl_absorpt_correction_T_min  0.0506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0139(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                1066
_reflns_number_total             1693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051966k_3_willer.cif
_cod_data_source_block           14
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C4 H7 N4 O3 Pt0.50'
_cod_database_code               4340227