Lanthanide-Potassium Wheels
Michael T. Gamer; Peter W. Roesky; Inorganic Chemistry 44 (2005) 5963–5965; doi:10.1021/ic050557l

data_4309435
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universit\"at Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
Lanthanide-Potassium Wheels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5963
_journal_page_last               5965
_journal_paper_doi               10.1021/ic050557l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C97 H105 K2 N4 O5 P4 Yb'
_chemical_formula_weight         1781.97
_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                66.196(2)
_cell_angle_beta                 83.654(3)
_cell_angle_gamma                77.277(3)
_cell_formula_units_Z            2
_cell_length_a                   13.4349(4)
_cell_length_b                   17.8376(6)
_cell_length_c                   20.3027(7)
_cell_measurement_temperature    173(2)
_cell_volume                     4341.0(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond
_computing_publication_material  'STOE X-Step32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82693
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.8713
_exptl_absorpt_correction_T_min  0.7302
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1846
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.236
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         23255
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+2.2037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                19169
_reflns_number_total             23255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050557lsi20050411_062317_2.cif
_cod_data_source_block           1b
_cod_original_cell_volume        4341.0(2)
_cod_database_code               4309435