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_7012379
_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_sum            'C55 H92 Li2 N2 O6 Zn2'
_chemical_formula_weight         1021.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 96.626(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0541(3)
_cell_length_b                   17.0524(4)
_cell_length_c                   23.7500(5)
_cell_measurement_reflns_used    15262
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6056.1(2)
_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 1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41988
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.8441
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13617
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+4.3088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                8302
_reflns_number_total             13617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210479b.txt
_cod_data_source_block           aw0104
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012379