Synthesis and structures of some heterometallic [(Li, Y)2, (M3, Ce) (M = Li or Na), (Li, Zr2) and (Li, Zr)4] oligomeric diamides derived from 1,2-bis(neopentylamino)benzene.
Hitchcock, Peter B.; Huang, Qigu; Lappert, Michael F.; Wei, Xue-Hong; Zhou, Meisu; Dalton transactions (Cambridge, England : 2003)  (2006) 2991–2997; doi:10.1039/b515790k

data_7006951
_publ_section_title
;
 Synthesis and structures of some heterometallic [(Li, Y)2, (M3, Ce) (M
 = Li or Na), (Li, Zr2) and (Li, Zr)4] oligomeric diamides derived from
 1,2-bis(neopentylamino)benzene.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2991
_journal_page_last               2997
_journal_paper_doi               10.1039/b515790k
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H88 Ce1 N6 Na3 O1'
_chemical_formula_sum            'C52 H88 Ce N6 Na3 O'
_chemical_formula_weight         1022.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-07-21T16:44:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8173(8)
_cell_length_b                   17.9042(4)
_cell_length_c                   12.1605(4)
_cell_measurement_reflns_used    633101
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     6274.2(3)
_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_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.394043E-1
_diffrn_orient_matrix_UB_12      0.04902
_diffrn_orient_matrix_UB_13      -0.3395E-3
_diffrn_orient_matrix_UB_21      0.22071E-2
_diffrn_orient_matrix_UB_22      -0.1962E-3
_diffrn_orient_matrix_UB_23      0.346887E-1
_diffrn_orient_matrix_UB_31      0.721441E-1
_diffrn_orient_matrix_UB_32      -0.267682E-1
_diffrn_orient_matrix_UB_33      -0.8758E-3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1369
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47631
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.8
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.445
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+40.0347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2177
_reflns_number_gt                4528
_reflns_number_total             5437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b515790k.txt
_cod_data_source_block           (5)-jul2403
_cod_original_sg_symbol_H-M      Pnma
_cod_original_formula_sum        'C52 H88 Ce1 N6 Na3 O1'
_cod_database_code               7006951