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_4340225
_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         'C8 H14 N8 O6 Pt'
_chemical_formula_sum            'C8 H14 N8 O6 Pt'
_chemical_formula_weight         513.36
_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'
_audit_creation_date             2005-04-11T12:57:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8100(12)
_cell_length_b                   15.870(3)
_cell_length_c                   16.473(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1511.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6831
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    9.329
_exptl_absorpt_correction_T_max  0.7066
_exptl_absorpt_correction_T_min  0.4556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.772
_refine_diff_density_min         -2.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2063
_reflns_number_total             3483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051966k_1_sanz_c.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4340225