Selective oxygen capture in lithium zincate chemistry: the syntheses and solid-state structures of (μ-O)Zn4[N(2-C5H4N)Bz]6 and But(μ3-O)Li3(μ6-O)Zn3[N(2-C5H4N)Me]6 (Bz = benzyl)
Davies, Robert P.; Linton, David J.; Snaith, Ronald; Wheatley, Andrew E. H.; Chemical Communications  (2000) 1819–; doi:10.1039/b005238h

data_7115115
_publ_section_title
;
 Selective oxygen capture in lithium zincate chemistry: the syntheses and
 solid-state structures of (\m-O)Zn4[N(2-C5H4N)Bz]6 and
 But(\m3-O)Li3(\m6-O)Zn3[N(2-C5H4N)Me]6 (Bz = benzyl)
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1819
_journal_paper_doi               10.1039/b005238h
_journal_year                    2000
_chemical_formula_sum            'C44 H59 Li3 N12 O3 Zn3'
_chemical_formula_weight         1020.96
_chemical_name_common            'Compound X'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.964(2)
_cell_length_b                   16.964(2)
_cell_length_c                   16.964(2)
_cell_measurement_reflns_used    23059
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.465
_cell_measurement_theta_min      0.998
_cell_volume                     4881.9(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20356
_diffrn_reflns_theta_full        22.44
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.8276
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.325
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       0.0092(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1541P)^2^+4.5598P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                1986
_reflns_number_total             2128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005238h.txt
_cod_data_source_block           rs0004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4882.0(10)
_cod_original_sg_symbol_H-M      P213
_cod_database_code               7115115