Homoleptic Heavy Alkaline Earth and Europium Triazenides
Hyui Sul Lee; Mark Niemeyer; Inorganic Chemistry 49 (2010) 730–735; doi:10.1021/ic902055h

data_4314592
_publ_contact_author_address
;
Institut f\"ur Anorganische und Analytische Chemie
Johannes Gutenberg-Universit\"at Mainz
Duesbergweg 10-14
D-55099 Mainz
Germany
;
_publ_contact_author_email       niemeyer@uni-mainz.de
_publ_contact_author_name        'Mark Niemeyer'
_publ_section_title
;
 Homoleptic Heavy Alkaline Earth and Europium Triazenides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              730
_journal_page_last               735
_journal_paper_doi               10.1021/ic902055h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C45 H52 Ba0.5 N3'
_chemical_formula_weight         703.57
_chemical_name_systematic
;
Bis((1-(2',4',6'-triisopropylbiphenyl-2))
(3-(2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'))
(triazenido-N,N'))barium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.820(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.840(4)
_cell_length_b                   16.452(2)
_cell_length_c                   19.209(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      8.3
_cell_measurement_theta_min      4.2
_cell_volume                     7760(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.2125
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6179
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.663
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6037
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.663
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3231
_reflns_number_total             6037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902055h_si_001_3.cif
_cod_data_source_block           4
_cod_original_cell_volume        7759.6(19)
_cod_original_formula_sum        'C45 H52 Ba0.50 N3'
_cod_database_code               4314592