(Cyclobutane-1,1-dicarboxylato-κ^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')palladium(II)
Okabe, Nobuo; Mizubayashi, Yu; Odoko, Mamiko; Acta Crystallographica Section E 62 (2006) m2747–m2749; doi:10.1107/S1600536806038773

data_2210802
_publ_section_title
(Cyclobutane-1,1-dicarboxylato-\k^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')palladium(II)
_journal_coeditor_code           TK2079
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2747
_journal_page_last               m2749
_journal_paper_doi               10.1107/S1600536806038773
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C6 H6 O2) (C10 H9 N3)]'
_chemical_formula_moiety         'C16 H15 N3 O4 Pd'
_chemical_formula_sum            'C16 H15 N3 O4 Pd'
_chemical_formula_weight         419.73
_chemical_name_systematic
;
(Cyclobutane-1,1-dicarboxylato-\k^2^O,O')(di-2-pyridylamine-
\k^2^N,N')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'
_cell_angle_alpha                67.92(3)
_cell_angle_beta                 67.30(2)
_cell_angle_gamma                71.21(3)
_cell_formula_units_Z            2
_cell_length_a                   9.115(6)
_cell_length_b                   9.698(8)
_cell_length_c                   10.227(6)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     756.1(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;
CrystalStructure (Rigaku/MSC, 2005) and
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9859
_diffrn_measured_fraction_theta_max 0.9859
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3425
_refine_ls_R_factor_gt           0.020
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.074
_reflns_number_gt                3244
_reflns_number_total             3425
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2079.cif
_cod_data_source_block           I
_cod_database_code               2210802
_cod_database_fobs_code          2210802