(1,1-Cyclobutanedicarboxylato-κ^2^<i>O</i>,<i>O</i>')(2,2'-biquinoline-κ^2^<i>N</i>,<i>N</i>')palladium(II) monohydrate
Okabe, Nobuo; Muranishi, Yasunori; Odoko, Mamiko; Acta Crystallographica Section E 61 (2005) m2060–m2062; doi:10.1107/S160053680502965X

data_2207010
_publ_section_title
;(1,1-Cyclobutanedicarboxylato-\k^2^<i>O</i>,<i>O</i>')(2,2'-biquinoline-\k^2^<i>N</i>,<i>N</i>')palladium(II)
 monohydrate
;
_journal_coeditor_code           LH6500
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2060
_journal_page_last               m2062
_journal_paper_doi               10.1107/S160053680502965X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C6 H6 O4) (C18 H12 N2)], H2 O'
_chemical_formula_moiety         'C24 H18 N2 O4 Pd, H2 O '
_chemical_formula_sum            'C24 H20 N2 O5 Pd'
_chemical_formula_weight         522.84
_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                64.660(10)
_cell_angle_beta                 80.87(2)
_cell_angle_gamma                69.070(10)
_cell_formula_units_Z            2
_cell_length_a                   10.363(2)
_cell_length_b                   10.438(2)
_cell_length_c                   11.450(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1045.5(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software  (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN (Molecular Structure Corporation, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5074
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4809
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                4179
_reflns_number_total             4809
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6500.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1         '
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H20 N2 O5 Pd '
_cod_database_code               2207010