Nonclassical Organolanthanoid Metal Chemistry: [K([18]-crown-6)(η2-PhMe)2]X (X = [(LnCpt3)2(μ-H)], [(LnCp‘ ‘2)2(μ-η6:η6-PhMe)]) from [LnCpx3], K, and [18]-crown-6 in Toluene (Ln = La, Ce; Cpt= η5-C5H4SiMe2But; Cp‘ ‘ = η5-C5H3(SiMe3)2-1,3)
Gun'ko, Yurii K.; Hitchcock, Peter B.; Lappert, Michael F.; Organometallics 19 (2000) 2832–; doi:10.1021/om0001873

data_4077505
_publ_section_title
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 Nonclassical Organolanthanoid Metal Chemistry:&#x00A0;
 [K([18]-crown-6)(\h2-PhMe)2]X (X = [(LnCpt3)2(\m-H)],
 [(LnCp&#x2018;&#x00A0;&#x2018;2)2(\m-\h6:\h6-PhMe)]) from [LnCpx3], K,
 and [18]-crown-6 in Toluene (Ln = La, Ce; Cpt= \h5-C5H4SiMe2But;
 Cp&#x2018;&#x00A0;&#x2018; = \h5-C5H3(SiMe3)2-1,3)
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_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              2832
_journal_paper_doi               10.1021/om0001873
_journal_volume                  19
_journal_year                    2000
_chemical_formula_structural     '[K(18crown6)(C7H8)2][Ce(C5H4SiMe2tBu)3]2'
_chemical_formula_sum            'C99 H162 Ce2 K O6 Si6'
_chemical_formula_weight         1936.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.404(4)
_cell_length_b                   12.704(4)
_cell_length_c                   29.271(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     5349(3)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_molecular_graphics    'CAMERON (Watkin and Pearce,1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       ' Enraf-Nonius CAD4'
_diffrn_measurement_method       \w--2\q
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            13350
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   psiscans
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.043
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         12867
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+7.8554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1153
_refine_ls_wR_factor_obs         0.1019
_reflns_number_observed          9666
_reflns_number_total             12870
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0001873.cif
_cod_data_source_block           dec297
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+7.8554P] 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^)+(0.0364P)^2^+7.8554P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5349.1(25)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077505