Structural Diversity of Lithium Neopentoxide Compounds
Timothy J. Boyle; Todd M. Alam; Kelly P. Peters; Mark A. Rodriguez; Inorganic Chemistry 40 (2001) 6281–6286; doi:10.1021/ic0106569

data_4320609
_publ_section_title
;
 Structural Diversity of Lithium Neopentoxide Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6281
_journal_page_last               6286
_journal_paper_doi               10.1021/ic0106569
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C35 H59 Li4 N3 O4'
_chemical_formula_weight         613.61
_chemical_name_common            Li4(ONep)4(Py)3
_chemical_name_systematic
; 
  Lithium Neo-pentoxide pyridine 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.271(5)
_cell_angle_beta                 112.677(5)
_cell_angle_gamma                101.756(5)
_cell_formula_units_Z            1
_cell_length_a                   10.552(4)
_cell_length_b                   10.572(4)
_cell_length_c                   10.724(4)
_cell_measurement_temperature    168(2)
_cell_volume                     1000.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4706
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         3561
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1223P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1879
_reflns_number_gt                2387
_reflns_number_total             3561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0106569_3.cif
_cod_data_source_block           kp027s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1000.3(6)
_cod_database_code               4320609