Unusual Sandwiching of the Cyclopentadienyl Anion in [K4(C5H5)2M2(OBut)6(CH3OCH2CH2OCH3)2]n (M = Ge, Sn)
Michael Veith; Charu Mathur; Sanjay Mathur; Volker Huch; Inorganic Chemistry 38 (1999) 5461–5463; doi:10.1021/ic9814120

data_4322368
_publ_section_title
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 Unusual Sandwiching of the Cyclopentadienyl Anion in
 [K4(C5H5)2M2(OBut)6(CH3OCH2CH2OCH3)2]n (M = Ge, Sn)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5461
_journal_page_last               5463
_journal_paper_doi               10.1021/ic9814120
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C42 H84 K4 O10 Sn2'
_chemical_formula_weight         1142.87
_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                81.95(3)
_cell_angle_beta                 89.62(3)
_cell_angle_gamma                82.69(3)
_cell_formula_units_Z            4
_cell_length_a                   9.907(2)
_cell_length_b                   10.722(2)
_cell_length_c                   14.162(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1477.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9381
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    4.679
_exptl_absorpt_correction_T_max  0.5724
_exptl_absorpt_correction_T_min  0.4902
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    5.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.209
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3678
_reflns_number_total             4376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9814120.cif
_cod_data_source_block           shelxs1143
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322368