Crystal Growth of Novel Lanthanide-Containing Platinates K4[Ln6Pt2O15] (Ln = La, Pr, Nd, Sm) with a Unique Framework Structure
Hans-Conrad zur Loye; Tara J. Hansen; Qingbiao Zhao; Samuel J. Mugavero; Ray L. Withers; Mark D. Smith; Inorganic Chemistry 48 (2009) 414–416; doi:10.1021/ic801789e

data_4301238
_publ_section_title
;
Crystal Growth of Novel Lanthanide-Containing Platinates K4[Ln6Pt2O15] (Ln
= La, Pr, Nd, Sm) with a Unique Framework Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              414
_journal_page_last               416
_journal_paper_doi               10.1021/ic801789e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'K3.93 O0.50, O15 Pr6 Pt2'
_chemical_formula_sum            'K3.93 O15.5 Pr6 Pt2'
_chemical_formula_weight         1637.21
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9610(1)
_cell_length_b                   11.9610(1)
_cell_length_c                   11.9610(1)
_cell_measurement_reflns_used    6224
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      40.201
_cell_measurement_theta_min      2.408
_cell_volume                     1711.21(2)
_computing_cell_refinement       'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_data_collection       'SMART Version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus Version 6.45 (Bruker, 2001)'
_computing_molecular_graphics    various
_computing_publication_material  'SHELXTL Version 6.14 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20348
_diffrn_reflns_theta_full        40.20
_diffrn_reflns_theta_max         40.20
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    34.041
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.05 (Bruker, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.355
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2834
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.157
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0190P)^2^+34.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                519
_reflns_number_total             570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801789e_si_001_2.cif
_cod_data_source_block           zq1017as
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_formula_sum        'K3.93 O15.50 Pr6 Pt2'
_cod_database_code               4301238