Targeted construction of azido-bridged Ni4 complexes with decisive effect of mu-1,3-azide torsion on the spin ground state.
Demeshko, Serhiy; Leibeling, Guido; Dechert, Sebastian; Meyer, Franc; Dalton transactions (Cambridge, England : 2003)  (2006) 3458–3465; doi:10.1039/b517254c

data_7007085
_publ_section_title
;
 Targeted construction of azido-bridged Ni4 complexes with decisive
 effect of mu-1,3-azide torsion on the spin ground state.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3458
_journal_page_last               3465
_journal_paper_doi               10.1039/b517254c
_journal_year                    2006
_chemical_formula_moiety         'C34 H70 N24 Ni4 2+, 2(C24 H20 B -), C3 H6 O'
_chemical_formula_sum            'C85 H116 B2 N24 Ni4 O'
_chemical_formula_weight         1746.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.808(5)
_cell_angle_beta                 82.862(5)
_cell_angle_gamma                75.504(5)
_cell_formula_units_Z            2
_cell_length_a                   9.7053(6)
_cell_length_b                   18.9522(12)
_cell_length_c                   26.0462(15)
_cell_measurement_reflns_used    41173
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      1.11
_cell_volume                     4587.7(5)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0920
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41173
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1373
_refine_ls_number_reflns         12180
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                7193
_reflns_number_total             12180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517254c.txt
_cod_data_source_block           4c
_cod_database_code               7007085