Syntheses and Structural Characterizations of Sheet- and Column-like Lanthanide-Transition Metal Arrays: The Effect of Hydrogen Bonding on the Structure When K+ Is Replaced by [NH4]+
Bin Du; Edward A. Meyers; Sheldon G. Shore; Inorganic Chemistry 40 (2001) 4353–4360; doi:10.1021/ic0014787

data_4320047
_publ_section_title
;
 Syntheses and Structural Characterizations of Sheet- and Column-like
 Lanthanide-Transition Metal Arrays: The Effect of Hydrogen Bonding on the
 Structure When K+ Is Replaced by [NH4]+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4353
_journal_page_last               4360
_journal_paper_doi               10.1021/ic0014787
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C29 H49 K N15 O7 Pt2 Yb'
_chemical_formula_weight         1322.15
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.459(10)
_cell_angle_beta                 99.100(10)
_cell_angle_gamma                98.586(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8515(10)
_cell_length_b                   15.6733(10)
_cell_length_c                   17.9457(10)
_cell_measurement_temperature    213(2)
_cell_volume                     2320.9(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6652
_diffrn_reflns_theta_full        22.47
_diffrn_reflns_theta_max         22.47
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    8.155
_exptl_absorpt_correction_T_max  0.2086
_exptl_absorpt_correction_T_min  0.1058
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1258
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.276
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0582P)^2^+49.8222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1428
_reflns_number_gt                4358
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0014787_1.cif
_cod_data_source_block           bd06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2320.9(3)
_cod_database_code               4320047