<i>catena</i>-Poly[[(1,4-dioxane-<i>O</i>^1^)iodolithium]-μ-(1,4-dioxane-<i>O</i>^1^:<i>O</i>^4^)]
Eaborn, Colin; Farook, Adam; Hitchcock, Peter B.; Smith, J. David; Acta Crystallographica Section C 53 (1997) 1387–1388; doi:10.1107/S0108270197008482

data_2006572
_publ_section_title
<i>catena</i>-Poly[[(1,4-dioxane-<i>O</i>^1^)iodolithium]-\m-(1,4-dioxane-<i>O</i>^1^:<i>O</i>^4^)]
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1387
_journal_page_last               1388
_journal_paper_doi               10.1107/S0108270197008482
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Li I (C4 H8 O2) (\m-C4 H8 O2)]'
_chemical_formula_sum            'C8 H16 I Li O4'
_chemical_formula_weight         310.05
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.726(2)
_cell_length_b                   10.220(2)
_cell_length_c                   15.169(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     1180.7(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'CAMERON (Watkin & Pearce,1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3030
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   '\y scan (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         '1.157 e \%A^-3^ (at centre of a dioxane ring)'
_refine_diff_density_min         -0.634
_refine_ls_extinction_coef       0.0091(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.005
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.038
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_obs          .0335
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0361P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0842
_refine_ls_wR_factor_obs         .0757
_reflns_number_observed          2178
_reflns_number_total             2837
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1181.cif
_cod_data_source_block           oct1396
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0361P)^2^] 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^)+(0.0361P)^2^]
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        1180.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006572