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_7007083
_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(Cl O4 -), 2(C H4 O), 0.5(H2 O)'
_chemical_formula_sum            'C36 H79 Cl2 N24 Ni4 O10.5'
_chemical_formula_weight         1321.97
_chemical_name_systematic
;
?
;
_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                 90.342(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.537(2)
_cell_length_b                   16.1276(11)
_cell_length_c                   15.2760(10)
_cell_measurement_reflns_used    28794
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      1.59
_cell_volume                     6291.3(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28794
_diffrn_reflns_theta_full        24.66
_diffrn_reflns_theta_max         24.66
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1152P)^2^+16.5722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                3780
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517254c.txt
_cod_data_source_block           4a
_cod_original_formula_sum        'C36 H79 Cl2 N24 Ni4 O10.50'
_cod_database_code               7007083