[2-(2-Acetyl-2-ethoxycarbonyl-1-methoxyethyl)-8-quinolinolato-<i>C</i>,<i>N</i>,<i>O</i>](pyridine-<i>N</i>)palladium(II)
Billodeaux, Damon R.; Fronczek, Frank R.; Yoneda, Akio; Newkome, George R.; Acta Crystallographica Section C 54 (1998) 1439–1441; doi:10.1107/S0108270198005538

data_2007691
_publ_section_title
'[2-(2-Acetyl-2-ethoxycarbonyl-1-methoxyethyl)-8-quinolinolato-<i>C</i>,<i>N</i>,<i>O</i>](pyridine-<i>N</i>)palladium(II)'
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1439
_journal_page_last               1441
_journal_paper_doi               10.1107/S0108270198005538
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pd (C17 H17 N1 O5) (C5 H5 N1)]'
_chemical_formula_moiety         'C22 H22 N2 O5 Pd1'
_chemical_formula_sum            'C22 H22 N2 O5 Pd'
_chemical_formula_weight         500.83
_chemical_name_systematic
;
pyridine [2-{1-methoxy-2-acetyl-2-(ethoxycarbonyl)} ethyl-8-quinolinol-C,N,
O] palladium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                102.351(4)
_cell_angle_beta                 98.342(5)
_cell_angle_gamma                103.493(4)
_cell_formula_units_Z            4
_cell_length_a                   11.5036(6)
_cell_length_b                   12.8861(6)
_cell_length_c                   14.8388(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      21
_cell_measurement_theta_min      11
_cell_volume                     2044.9(2)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'Patterson and Fourier methods in MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12369
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1016.0
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       1.02E-7(14)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.26
_refine_ls_hydrogen_treatment    'H atoms included but not refined'
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9705
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          9705
_reflns_number_total             11881
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            bk1380.cif
_cod_data_source_block           bk1380
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 H22 N2 O5 Pd1'
_cod_database_code               2007691