The arched four-rung ladder structure of the unsolvated dilithium salt of N,N′-bis(trimethylsilyl)-2-aminobenzylamine, and its structural deformation on THF complexation
Gauvin, Régis M.; Kress, Jacky; Kyritsakas, Nathalie; Fischer, Jean; Chemical Communications  (2000) 965–; doi:10.1039/b002004o

data_7110924
_publ_section_title
;
 The arched four-rung ladder structure of the unsolvated dilithium salt of
 N,N&#x2032;-bis(trimethylsilyl)-2-aminobenzylamine, and its structural
 deformation on THF complexation
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              965
_journal_paper_doi               10.1039/b002004o
_journal_year                    2000
_chemical_formula_moiety         'C26 H48 N4 Li4 Si4'
_chemical_formula_sum            'C26 H48 Li4 N4 Si4'
_chemical_formula_weight         556.81
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.073(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7590(2)
_cell_length_b                   21.3540(4)
_cell_length_c                   16.7940(6)
_cell_measurement_temperature    173
_cell_volume                     3465.08(16)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
180 frames, 30 sec/frame, delta phi = 1.0 deg. Each frame measured 2 
times.
Detector to crystal distance 25 mm.
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25648
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.07
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.358
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.653
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.073
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/esd_mean        0.003
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.292
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                4455
_reflns_number_total             7232
_reflns_threshold_expression     3.0\s(I)
_cod_data_source_file            b002004osup1.cif
_cod_data_source_block           st109
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3465.1(3)
_cod_original_formula_sum        'C26 H48 N4 Li4 Si4'
_cod_database_code               7110924