Polyol metal complexes. VI. Structure of lithium bis[methyl α-<small>L</small>-rhamnopyranosid(2,3)-ato(2‒)]cuprate(II) tetrahydrate
Klaassen, Markus; Klüfers, Peter; Acta Crystallographica Section C 50 (1994) 686–688; doi:10.1107/S0108270193010522

data_2009735
_publ_section_title
;
 Polyol metal complexes. VI. Structure of lithium bis[methyl
 \a-<small>L</small>-rhamnopyranosid(2,3)-ato(2--)]cuprate(II)
 tetrahydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              686
_journal_page_last               688
_journal_paper_doi               10.1107/S0108270193010522
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C14 H24 Cu Li2 O10, 4(H2 O)'
_chemical_formula_sum            'C14 H32 Cu Li2 O14'
_chemical_formula_weight         501.826
_chemical_name_systematic
;
lithium bis[methyl \a-L-rhamnopyranosid-(2,3)-ato(2-)]cuprate(II)
tetrahydrate
;
_chemical_temperature_decomposition 421.15
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.011(6)
_cell_length_b                   12.205(10)
_cell_length_c                   22.336(13)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     2184(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); PLATON (Spek, 1982)'
_computing_structure_refinement  'SHELXL92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       '\w/\q scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8929
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.8195
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526(2)
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         .464
_refine_diff_density_min         -.341
_refine_ls_abs_structure_details 'X = 0.000(13) (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         3856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_obs          0.0288
_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^) +(0.0409P)^2^ +0.0000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0681
_refine_ls_wR_factor_obs         0.0643
_reflns_number_observed          3345
_reflns_number_total             3856
_reflns_observed_criterion       '> 2 \s(I)'
_cod_data_source_file            sh1071.cif
_cod_data_source_block           kla10
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '148_C (decomp.)'. The value '148_C (decomp.)' was changed to
'421.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '148_C (decomp.)'. The value '148_C (decomp.)' was changed to
'421.15' - 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:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)
+(0.0409P)^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^) +(0.0409P)^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 
;
_cod_original_cell_volume        2184.(3)
_cod_database_code               2009735