[<i>N,N</i>'-Bis(2-pyridylmethyl)oxamidato]palladium(II) monohydrate chloroform hemisolvate
Reger, Daniel L.; Smith, Delia M. Ciurtin; Shimizu, Ken D.; Smith, Mark D.; Acta Crystallographica Section E 59 (2003) m652–m654; doi:10.1107/S160053680301609X

data_2202272
_publ_section_title
;
 [<i>N,N</i>'-Bis(2-pyridylmethyl)oxamidato]palladium(II) monohydrate
 chloroform hemisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m652
_journal_page_last               m654
_journal_paper_doi               10.1107/S160053680301609X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pd (C14 H12 N4 O2)], H2 O, 0.5C H Cl3'
_chemical_formula_moiety         'C14 H12 N4 O2 Pd, H2 O, 0.5C H Cl3'
_chemical_formula_sum            'C14.5 H14.5 Cl1.5 N4 O3 Pd'
_chemical_formula_weight         452.38
_chemical_name_systematic
;
(N,N'-bis(2-pyridylmethyl)oxamide)palladium(II) hydrate
chloroform hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.233(2)
_cell_angle_beta                 89.126(2)
_cell_angle_gamma                82.418(2)
_cell_formula_units_Z            4
_cell_length_a                   7.3145(5)
_cell_length_b                   10.2252(6)
_cell_length_c                   21.7212(14)
_cell_measurement_reflns_used    6121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.362
_cell_measurement_theta_min      2.391
_cell_volume                     1586.99(18)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics    'ATOMS (Dowty, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14485
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.587
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6448
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.3475P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                6116
_reflns_number_total             6448
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_formula_sum        'C14.50 H14.50 Cl1.50 N4 O3 Pd'
_cod_database_code               2202272
_cod_database_fobs_code          2202272