A Homoleptic Cuprate(II) Complex with Deprotonated 1,6-Anhydro-β-<small>D</small>-glucose (Levoglucosan) Ligands
Gack, C.; Klüfers, P.; Acta Crystallographica Section C 52 (1996) 2972–2975; doi:10.1107/S010827019600947X

data_2005819
_publ_section_title
;
 A Homoleptic Cuprate(II) Complex with Deprotonated
 1,6-Anhydro-\b-<small>D</small>-glucose (Levoglucosan) Ligands
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2972
_journal_page_last               2975
_journal_paper_doi               10.1107/S010827019600947X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Li2 [Cu (C6 H8 O5)2] , 8H2 O'
_chemical_formula_moiety         'C12 H16 Cu O10, Li2, 8H2 O'
_chemical_formula_structural     'Li2 Cu (C6 H8 O5)2 (H2 O)8'
_chemical_formula_sum            'C12 H32 Cu Li2 O18'
_chemical_formula_weight         541.80
_chemical_melting_point          371.15
_chemical_name_systematic
;
Lithium Bis(1,6-anhydro-\b-D-glucosidato(2-)-O^2^,O^4^)cuprate(II)
Octahydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                66.92(6)
_cell_angle_beta                 85.13(6)
_cell_angle_gamma                64.39(4)
_cell_formula_units_Z            1
_cell_length_a                   7.732(4)
_cell_length_b                   8.879(6)
_cell_length_c                   9.772(8)
_cell_measurement_reflns_used    283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      7
_cell_volume                     553.6(7)
_computing_cell_refinement       'IPDS Diffractometer Software'
_computing_data_collection
'IPDS Diffractometer Software (Stoe & Cie, 1993)'
_computing_data_reduction        'IPDS Diffractometer Software'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), PLATON (Spek, 1982)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       '\f-steps, area detector'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4250
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         5.55
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             283
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .240
_refine_diff_density_min         -.397
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.012(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_obs          0.0342
_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^)+(0.0494P)^2^+0.5354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0899
_refine_ls_wR_factor_obs         0.0871
_reflns_number_observed          3416
_reflns_number_total             3522
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1042.cif
_cod_data_source_block           levo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '98_C' was changed to '371.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.5354P] 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^)+(0.0494P)^2^+0.5354P] 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_database_code               2005819