Microsolvation and 13C-Li NMR Coupling
Rudolf Knorr; Thomas Menke; Kathrin Ferchland; Johann Mehlstäubl; David S. Stephenson; Journal of the American Chemical Society 130 (2008) 14179–14188; doi:10.1021/ja8026828

data_4108532
_publ_section_title
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 Microsolvation and 13C-Li NMR Coupling
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14179
_journal_page_last               14188
_journal_paper_doi               10.1021/ja8026828
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C54 H78 Li2 O2 Si2'
_chemical_formula_weight         829.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_audit_creation_method           SHELXL
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 95.995(12)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8651(15)
_cell_length_b                   11.168(3)
_cell_length_c                   20.524(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     2704.8(10)
_computing_cell_refinement       CAD4(Enraf-Nonius,_1977)
_computing_data_collection       CAD4(Enraf-Nonius,_1977)
_computing_data_reduction        process_MOLEN(Fair,_1990)
_computing_molecular_graphics    ZORTEP(Zsolnai,_1994)
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius_CAD4
_diffrn_measurement_method       \o-2\T-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         22.58
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -17.0
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_description       column
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .37
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.034
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_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_obs          0.0641
_refine_ls_shift/esd_max         0.570
_refine_ls_shift/esd_mean        0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0701P)^2^+1.6443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1764
_refine_ls_wR_factor_obs         0.1524
_reflns_number_observed          2379
_reflns_number_total             3566
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja8026828_si_004.cif
_cod_data_source_block           menke4
_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^)+(0.0701P)^2^+1.6443P] 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^)+(0.0701P)^2^+1.6443P] 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        2704.9(9)
_cod_database_code               4108532