(N2)3- Radical Chemistry via Trivalent Lanthanide Salt/Alkali Metal Reduction of Dinitrogen: New Syntheses and Examples of (N2)2- and (N2)3- Complexes and Density Functional Theory Comparisons of Closed Shell Sc3+, Y3+, and Lu3+ versus 4f9 Dy3+
Ming Fang; Jefferson E. Bates; Sara E. Lorenz; David S. Lee; Daniel B. Rego; Joseph W. Ziller; Filipp Furche; William J. Evans; Inorganic Chemistry 50 (2011) 1459–1469; doi:10.1021/ic102016k

data_4324449
_publ_section_title
;
 (N2)3- Radical Chemistry via Trivalent Lanthanide Salt/Alkali Metal
 Reduction of Dinitrogen: New Syntheses and Examples of (N2)2- and (N2)3-
 Complexes and Density Functional Theory Comparisons of Closed Shell Sc3+,
 Y3+, and Lu3+ versus 4f9 Dy3+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1459
_journal_page_last               1469
_journal_paper_doi               10.1021/ic102016k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C56 H136 Er2 N6 Na O8 Si8'
_chemical_formula_weight         1603.94
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.120(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.834(2)
_cell_length_b                   19.587(3)
_cell_length_c                   16.106(3)
_cell_measurement_temperature    163(2)
_cell_volume                     4045.9(12)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41476
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  0.5544
_exptl_absorpt_correction_T_min  0.4846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         9756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+4.0659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                8635
_reflns_number_total             9756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102016k_si_002_3.cif
_cod_data_source_block           dbr7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4046.1(11)
_cod_database_code               4324449