Experimental and Theoretical Investigations of Lithium and Magnesium Derivatives of Bis(tert-butylamido)cyclodiphosph(III/V)- and (V/V)azane Mono- and Ditellurides
Glen G. Briand; Tristram Chivers; Masood Parvez; Gabriele Schatte; Inorganic Chemistry 42 (2003) 525–531; doi:10.1021/ic020562e

data_4312934
_publ_contact_author_address
; Department of Chemistry
    University of Calgary
    Calgary Alberta T2N 1N4
    Canada
;
_publ_contact_author_email       chivers@ucalgary.ca
_publ_contact_author_fax         '001 403 289 9488'
_publ_contact_author_name        'Dr Tristram Chivers'
_publ_contact_author_phone       '001 403 220 5741'
_publ_section_title
;
 Experimental and Theoretical Investigations of Lithium and Magnesium
 Derivatives of Bis(tert-butylamido)cyclodiphosph(III/V)- and (V/V)azane
 Mono- and Ditellurides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              525
_journal_page_last               531
_journal_paper_doi               10.1021/ic020562e
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C24 H52 Mg N4 O2 P2 Te, C4 H8 O'
_chemical_formula_sum            'C28 H60 Mg N4 O3 P2 Te'
_chemical_formula_weight         714.65
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.0230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7600(4)
_cell_length_b                   11.8940(6)
_cell_length_c                   20.3750(10)
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.98
_cell_measurement_theta_min      1.00
_cell_volume                     3572.0(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
' Cameron (WinGX v1.64-02), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-02 (L. J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' SIR-97 (A. Altomare, G. Cascarano et al.)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11071
_diffrn_reflns_theta_full        20.03
_diffrn_reflns_theta_max         20.03
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0338P)^2^+13.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                2485
_reflns_number_total             3317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020562e.cif
_cod_data_source_block           10
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4312934