Structural, magnetic and related attributes of some oximate-bridged tetranuclear nickel(ii) rhombs and a dinuclear congenerElectronic supplementary information (ESI) available: mass spectra, χT vs. T, response of magnetic properties, low-lying spin levels and UV-VIS data. See http://www.rsc.org/suppdata/dt/b3/b300539a/
Pavlishchuk, Vitaly V.; Kolotilov, Sergey V.; Addison, Anthony W.; Prushan, Michael J.; Schollmeyer, Dieter; Thompson, Laurence K.; Weyhermüller, Thomas; Goreshnik, Eugeny A.; Dalton Transactions  (2003) 1587–; doi:10.1039/b300539a

data_7012724
_publ_section_title
;
 Structural, magnetic and related attributes of some oximate-bridged
 tetranuclear nickel(ii) rhombs and a dinuclear congenerElectronic
 supplementary information (ESI) available: mass spectra, \cT vs. T,
 response of magnetic properties, low-lying spin levels and UV-VIS
 data. See http://www.rsc.org/suppdata/dt/b3/b300539a/
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1587
_journal_paper_doi               10.1039/b300539a
_journal_year                    2003
_chemical_formula_sum            'C13 H22 Cl N6 Ni2 O11'
_chemical_formula_weight         591.24
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.137(5)
_cell_length_b                   14.921(7)
_cell_length_c                   21.516(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      18
_cell_volume                     4860(4)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Drager, 1971)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \q/2\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.1078
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7142
_diffrn_reflns_theta_full        73.93
_diffrn_reflns_theta_max         73.93
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Corinc (Drager, 1971)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2568
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2572
_refine_ls_wR_factor_ref         0.3200
_reflns_number_gt                1190
_reflns_number_total             2568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300539a.txt
_cod_data_source_block           1b
_cod_database_code               7012724