Poly[ethanolbis(μ~3~-2-thioxo-1,2-dihydropyridin-1-olato)dilithium(I)]
Hartung, Jens; Schneiders, Nina; Svoboda, Ingrid; Fuess, Hartmut; Acta Crystallographica Section E 64 (2008) m462–m463; doi:10.1107/S1600536808003619

data_2217743
_publ_section_title
;
 Poly[ethanolbis(\m~3~-2-thioxo-1,2-dihydropyridin-1-olato)dilithium(I)]
;
_journal_coeditor_code           CV2377
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m462
_journal_page_last               m463
_journal_paper_doi               10.1107/S1600536808003619
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Li2 (C5 H4 N O S)2 (C2 H6 O)]'
_chemical_formula_moiety         'C12 H14 Li2 N2 O3 S2'
_chemical_formula_sum            'C12 H14 Li2 N2 O3 S2'
_chemical_formula_weight         312.25
_chemical_name_systematic
;
Poly[ethanolbis(\m~3~-2-thioxo-1,2-dihydropyridine-1-olato)dilithium(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.31(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.492(7)
_cell_length_b                   7.047(2)
_cell_length_c                   20.881(7)
_cell_measurement_reflns_used    1033
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.584
_cell_measurement_theta_min      2.213
_cell_volume                     2886.0(19)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Sapphire CCD detector
;
_diffrn_measurement_method
;
rotation method data acquisition using \w and \f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.2767
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16998
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction , 2006); analytical numeric absorption
correction using a multifaceted crystal model based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.707
_refine_ls_R_factor_all          0.2049
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.039P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                1539
_reflns_number_total             5597
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2377.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217743
_cod_database_fobs_code          2217743