Beryllium(II) Complexes of the Kläui Tripodal Ligand Cyclopentadienyltris(diethylphosphito-P)cobaltate(-)
Pierluigi Barbaro; Franco Cecconi; Dainis Dakternieks; Sixto Dominguez; Andrew Duthie; Carlo A. Ghilardi; Stefano Midollini; Annabella Orlandini; Alberto Vacca; Inorganic Chemistry 40 (2001) 2725–2729; doi:10.1021/ic010021+

data_4327581
_publ_section_title
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 Beryllium(II) Complexes of the Kl\"aui Tripodal Ligand
 Cyclopentadienyltris(diethylphosphito-P)cobaltate(-)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2725
_journal_page_last               2729
_journal_paper_doi               10.1021/ic010021+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Be3(Co(PO(OEt)2)3)4](ClO4)2, Et2O'
_chemical_formula_sum            'C72 H150 Be3 Cl2 Co4 O45 P12'
_chemical_formula_weight         2441.21
_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
_cell_angle_alpha                96.30(5)
_cell_angle_beta                 82.48(5)
_cell_angle_gamma                107.93(5)
_cell_formula_units_Z            2
_cell_length_a                   22.719(8)
_cell_length_b                   19.648(7)
_cell_length_c                   14.758(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6197(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3256
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    6.614
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             2552
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.979
_refine_ls_goodness_of_fit_obs   3.439
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         3004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.979
_refine_ls_restrained_S_obs      3.439
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_obs          0.1744
_refine_ls_shift/esd_max         2.952
_refine_ls_shift/esd_mean        0.969
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4087
_refine_ls_wR_factor_obs         0.3882
_reflns_number_observed          2507
_reflns_number_total             3004
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100212B.cif
_cod_data_source_block           Be/Klaui
_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^)+(0.1000P)^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^)+(0.1000P)^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_original_cell_volume        6197.0(30)
_cod_database_code               4327581