Crystal Growth and Structural Characterization of the New Ordered Palladates LnKPdO3 (Ln = La, Pr, Nd, Sm-Gd) and the Isostructural, Partially Cu-Substituted Palladate PrK(Cu0.14Pd0.86)O3
Samuel J. Mugavero; Mark D. Smith; Hans-Conrad zur Loye; Inorganic Chemistry 46 (2007) 3116–3122; doi:10.1021/ic062066m

data_4307586
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of South Carolina
Columbia, SC  29208
USA
;
_publ_contact_author_email       zurloye@sc.edu
_publ_contact_author_fax         '803 777 8508'
_publ_contact_author_name        'Professor Hans-Conrad zur Loye'
_publ_contact_author_phone       '803 777 6916'
_publ_section_title
;
Crystal Growth and Structural Characterization of the New Ordered
Palladates LnKPdO3 (Ln = La, Pr, Nd, Sm-Gd) and the Isostructural,
Partially Cu-Substituted Palladate PrK(Cu0.14Pd0.86)O3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3116
_journal_page_last               3122
_journal_paper_doi               10.1021/ic062066m
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'Cu0.14 K O3 Pd0.86 Pr'
_chemical_formula_sum            'Cu0.14 K O3 Pd0.86 Pr'
_chemical_formula_weight         328.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.122(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2512(7)
_cell_length_b                   3.9488(2)
_cell_length_c                   7.3773(4)
_cell_measurement_reflns_used    1623
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32.332
_cell_measurement_theta_min      2.860
_cell_volume                     372.66(3)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3889
_diffrn_reflns_theta_full        32.56
_diffrn_reflns_theta_max         32.56
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    18.806
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    5.855
_exptl_crystal_density_meas      5.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             583
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.044
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.348
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0682
_reflns_number_gt                688
_reflns_number_total             759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062066msi20061029_033026.cif
_cod_data_source_block           PrKCu0.14Pd0.86O3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4307586