Structural Features of Lithium Organoborates
Downard, Andrew; Nieuwenhuyzen, Mark; Seddon, Kenneth R.; van den Berg, Jan-Albert; Schmidt, Michael A.; Vaughan, Julian F. S.; Welz-Biermann, Urs; Crystal Growth & Design 2 (2002) 111–; doi:10.1021/cg010035q

data_4511666
_publ_section_title
;
 Structural Features of Lithium Organoborates
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              111
_journal_paper_doi               10.1021/cg010035q
_journal_volume                  2
_journal_year                    2002
_chemical_formula_sum            'C14 H14 B Li N4 O6'
_chemical_formula_weight         352.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                105.778(3)
_cell_angle_beta                 92.193(4)
_cell_angle_gamma                112.421(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7941(17)
_cell_length_b                   9.9647(19)
_cell_length_c                   11.840(2)
_cell_measurement_temperature    153(2)
_cell_volume                     911.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.788
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             364
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.632
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.632
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.532
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2436
_refine_ls_wR_factor_ref         0.2517
_reflns_number_gt                2738
_reflns_number_total             3705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg010035q.cif
_cod_data_source_block           libsbm
_cod_database_code               4511666