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_7115114
_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            'C79 H74 N12 O Zn4'
_chemical_formula_weight         1468.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -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            16
_cell_length_a                   30.8060(7)
_cell_length_b                   30.8060(7)
_cell_length_c                   30.8060(7)
_cell_measurement_temperature    180(2)
_cell_volume                     29235.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1698
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8240
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7290
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.301
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.00144(13)
_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   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1941
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2608
_reflns_number_gt                1963
_reflns_number_total             4297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005238h.txt
_cod_data_source_block           rs0027
_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_sg_symbol_H-M      Ia3
_cod_database_code               7115114