Steric and Solvation Effects on the Aggregation of Lithium Thioamidates: Single-Strand Polymers with (LiS)n and (LiNCS)n Backbones
Tristram Chivers; Andrew Downard; Masood Parvez; Inorganic Chemistry 38 (1999) 5565–5570; doi:10.1021/ic990759f

data_4322438
_publ_section_title
;
 Steric and Solvation Effects on the Aggregation of Lithium Thioamidates:
 Single-Strand Polymers with (LiS)n and (LiNCS)n Backbones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5565
_journal_page_last               5570
_journal_paper_doi               10.1021/ic990759f
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C10 H20 Li N O S '
_chemical_formula_sum            'C10 H20 Li N O S'
_chemical_formula_weight         209.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             1999-05-13
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 94.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.129(2)
_cell_length_b                   11.099(2)
_cell_length_c                   12.537(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      9.2
_cell_volume                     1267.0(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04955
_diffrn_orient_matrix_UB_12      -0.06409
_diffrn_orient_matrix_UB_13      -0.04038
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_diffrn_orient_matrix_UB_22      0.02714
_diffrn_orient_matrix_UB_23      -0.06778
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_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04079
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2516
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 200
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_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.873
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_parameters     127
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_obs          0.0487
_refine_ls_shift/esd_max         0.0070
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00008|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0475
_refine_ls_wR_factor_obs         0.0475
_reflns_number_observed          1021
_reflns_number_total             2364
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic990759f_2.cif
_cod_data_source_block           andrew-19
_cod_depositor_comments
;
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 'w = 1/[\s^2^(Fo) +
0.00008|Fo|^2^]' 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) + 0.00008|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C10 H20 Li N O S '
_cod_database_code               4322438