Crystal structure of dicyano(N-(1-iminoethyl)-acetamidine)palladium (II), Pd(CN)~2~(C~4~H~9~N~3~)
Keller, H.-L.; Oldag, T.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 379–380; doi:

data_8102021
_publ_section_title
;
Crystal structure of dicyano(N-(1-iminoethyl)-acetamidine)palladium
(II), Pd(CN)~2~(C~4~H~9~N~3~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              379
_journal_page_last               380
_journal_volume                  221
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C6 H9 N5 Pd1'
_chemical_formula_structural     Pd(CN)2(C4H9N3)
_chemical_formula_sum            'C6 H9 N5 Pd'
_chemical_formula_weight         257.58
_chemical_name_systematic
;
dicyano-(N-(1-iminoethyl)acetamidine)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-04-07T10:46:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.67(3)
_cell_angle_beta                 82.27(3)
_cell_angle_gamma                73.30(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9056(14)
_cell_length_b                   7.3710(15)
_cell_length_c                   8.7838(18)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.09
_cell_volume                     420.75(17)
_computing_cell_refinement       'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_data_collection       'HKL2000 Suite (Bruker-Nonius, 2003)'
_computing_data_reduction        'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'Diamond 2.1e (Crystal Impact GbR, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  x1
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6849
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.4122
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             252
_exptl_crystal_id                1
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.923
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                1593
_reflns_number_total             2315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1838.cff
_cod_data_source_block           Pd(CN)2C4N3H9
_cod_original_cell_volume        420.74(15)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C6 H9 N5 Pd1'
_cod_database_code               8102021