New motifs in lithium zincate chemistry: a solid-state structural study of PhC(O)N(R)ZnR'2Li·2thf (R, R' = alkyl, aryl) and [PhC(O)N(Ph)Li·thf]·[PhC(O)N(Ph)Zn(But)2Li·thf]
Boss, Sally R.; Haigh, Robert; Linton, David J.; Schooler, Paul; Shields, Gregory P.; Wheatley, Andrew E. H.; Dalton Transactions  (2003) 1001–; doi:10.1039/b210479b

data_7012380
_publ_section_title
;
 New motifs in lithium zincate chemistry: a solid-state structural
 study of PhC(O)N(R)ZnR'2Li&#x00B7;2thf (R, R'&#x00A0;= alkyl, aryl)
 and
 [PhC(O)N(Ph)Li&#x00B7;thf]&#x00B7;[PhC(O)N(Ph)Zn(But)2Li&#x00B7;thf]
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              1001
_journal_paper_doi               10.1039/b210479b
_journal_year                    2003
_chemical_formula_moiety
;
'2(C84 H108 Li4 N4 O8 Zn2), 5(C7 H8), 0.5(C4 H8 0)'
;
_chemical_formula_sum            'C205 H260 Li8 N8 O16.5 Zn4'
_chemical_formula_weight         3417.21
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_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                72.69(3)
_cell_angle_beta                 87.39(3)
_cell_angle_gamma                64.56(3)
_cell_formula_units_Z            2
_cell_length_a                   21.937(4)
_cell_length_b                   24.142(5)
_cell_length_c                   24.510(5)
_cell_measurement_reflns_used    64808
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      1.02
_cell_volume                     11140(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  KappaCCD
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51528
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3554
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1939
_refine_ls_number_reflns         26805
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1616P)^2^+18.5331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2991
_reflns_number_gt                16529
_reflns_number_total             26805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210479b.txt
_cod_data_source_block           s92
_cod_original_cell_volume        11140(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C205 H260 Li8 N8 O16.50 Zn4'
_cod_database_code               7012380