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_4322437
_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         'C11 H22 Li N O2 S '
_chemical_formula_sum            'C11 H22 Li N O2 S'
_chemical_formula_weight         239.30
_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             1999-06-29
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 91.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.974(3)
_cell_length_b                   8.575(5)
_cell_length_c                   14.898(5)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    170.2
_cell_measurement_theta_max      12.9
_cell_measurement_theta_min      7.0
_cell_volume                     1401.6(10)
_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)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      170.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08971
_diffrn_orient_matrix_UB_12      -0.00932
_diffrn_orient_matrix_UB_13      -0.00908
_diffrn_orient_matrix_UB_21      0.00721
_diffrn_orient_matrix_UB_22      -0.07003
_diffrn_orient_matrix_UB_23      0.05353
_diffrn_orient_matrix_UB_31      -0.01445
_diffrn_orient_matrix_UB_32      -0.09277
_diffrn_orient_matrix_UB_33      -0.03950
_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  0.06190
_diffrn_reflns_av_sigmaI/netI    0.220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2814
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.776
_refine_ls_goodness_of_fit_obs   1.776
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.0007
_refine_ls_shift/esd_mean        0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00003|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0433
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          695
_reflns_number_total             2669
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic990759f_1.cif
_cod_data_source_block           Andrew-14
_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) +
0.00003|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) + 0.00003|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        'C11 H22 Li N O2 S '
_cod_database_code               4322437