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_4108530
_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_moiety         'C48 H62 Li2 O2         2 C5 H10'
_chemical_formula_sum            'C58 H82 Li2 O2'
_chemical_formula_weight         825.12
_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                81.70(2)
_cell_angle_beta                 73.58(2)
_cell_angle_gamma                71.71(2)
_cell_formula_units_Z            1
_cell_length_a                   10.988(3)
_cell_length_b                   11.469(2)
_cell_length_c                   11.757(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     1346.9(7)
_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      253(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
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2008
_diffrn_reflns_theta_max         18.05
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .43
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0509(119)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.171
_refine_ls_goodness_of_fit_obs   1.373
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         1863
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.160
_refine_ls_restrained_S_obs      1.326
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_obs          0.1072
_refine_ls_shift/esd_max         -0.368
_refine_ls_shift/esd_mean        0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+1.8825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3078
_refine_ls_wR_factor_obs         0.2724
_reflns_number_observed          1198
_reflns_number_total             1863
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja8026828_si_002.cif
_cod_data_source_block           menke3
_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^)+(0.1575P)^2^+1.8825P] 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^)+(0.1575P)^2^+1.8825P] 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        1346.8(6)
_cod_database_code               4108530