The structure of the LiOMe·2MeOH crystal solvate. A new structural type for tetrameric alkoxides
Starikova, Zoya A.; Turevskaya, Evgeniya P.; Turova, Nataliya Ya.; Yanovsky, Alexsandr I.; Journal of the Chemical Society, Dalton Transactions  (2000) 3237–; doi:10.1039/b005782g

data_7010087
_publ_section_title
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 The structure of the LiOMe&#x00B7;2MeOH crystal solvate. A new
 structural type for tetrameric alkoxides
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3237
_journal_paper_doi               10.1039/b005782g
_journal_year                    2000
_chemical_formula_sum            'C12 H44 Li4 O12'
_chemical_formula_weight         408.23
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 92.86(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.981(8)
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_cell_length_c                   12.952(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      11
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_computing_cell_refinement       'Syntex P21'
_computing_data_collection       'Syntex P21'
_computing_data_reduction        'SHELXTL PLUS 5 '
_computing_molecular_graphics    'SHELXTL PLUS 5 '
_computing_publication_material  'SHELXTL PLUS 5 '
_computing_structure_refinement  'SHELXTL PLUS 5 '
_computing_structure_solution    'SHELXTL PLUS 5 '
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Syntex P21'
_diffrn_measurement_method       'q/2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         2.05
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_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             896
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_exptl_crystal_size_min          0.2
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_refine_ls_hydrogen_treatment    'isotropic and rigid mode '
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_refine_ls_number_reflns         2779
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_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1804
_refine_ls_wR_factor_obs         0.1312
_reflns_number_observed          1505
_reflns_number_total             2831
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005782g.txt
_cod_data_source_block           turr
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monolinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0753P)^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^)+(0.0753P)^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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_original_cell_volume        2575.2(22)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010087