μ-(2,2'-Bipyrimidine)-bis[dichloridopalladium(II)] dimethylformamide monosolvate
Young, Cyril; Roodt, Andreas; Bezuidenhoudt, Barend C. B.; Acta Crystallographica Section E 68 (2012) m1374–; doi:10.1107/S1600536812040779

data_2236217
_publ_section_title
;
 \m-(2,2'-Bipyrimidine)-bis[dichloridopalladium(II)] dimethylformamide
 monosolvate
;
_journal_coeditor_code           GG2102
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1374
_journal_paper_doi               10.1107/S1600536812040779
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd2 Cl4 (C8 H6 N4)], C3 H7 N O'
_chemical_formula_moiety         'C8 H6 Cl4 N4 Pd2, C3 H7 N O'
_chemical_formula_sum            'C11 H13 Cl4 N5 O Pd2'
_chemical_formula_weight         578.81
_chemical_name_systematic
;
\m-(2,2'-Bipyrimidine)-bis[dichloridopalladium(II)] dimethylformamide
monosolvate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.229(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7299(6)
_cell_length_b                   14.2399(7)
_cell_length_c                   5.9381(3)
_cell_measurement_reflns_used    1958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.86
_cell_volume                     861.76(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6102
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+2.5414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                975
_reflns_number_total             1108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' C 2/m'
_cod_database_code               2236217
_cod_database_fobs_code          2236217