Tetranuclear [{Ni(HL3)}{W(CN)8}]2 Square: A Case of Antiferromagnetic {NiIIWV} Interactions
Thengarai S. Venkatakrishnan; Cédric Desplanches; Raghunathan Rajamani; Philippe Guionneau; Laurent Ducasse; S. Ramasesha; Jean-Pascal Sutter; Inorganic Chemistry 47 (2008) 4854–4860; doi:10.1021/ic800114y

data_4304984
_publ_contact_author_address
;Laboratoire de Chimie de Coordination du CNRS
205 Route de NArbonne
31077 Toulouse (France)
;
_publ_contact_author_email       sutter@lcc-toulouse.fr
_publ_contact_author_fax         '(int 33) 561 55 30 0'
_publ_contact_author_name        'J.-P. Sutter'
_publ_section_title
;
Tetranuclear [{Ni(HL3)}{W(CN)8}]2 Square: A Case of Antiferromagnetic
{NiIIWV} Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4854
_journal_page_last               4860
_journal_paper_doi               10.1021/ic800114y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C26 H30 N13 Ni O2.5 W'
_chemical_formula_weight         807.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.887(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.476(5)
_cell_length_b                   20.003(5)
_cell_length_c                   14.785(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3390(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22011
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0544P)^2^+9.8942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                5458
_reflns_number_total             6869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800114y-file004.cif
_cod_data_source_block           ni2w2
_cod_original_formula_sum        'C26 H30 N13 Ni O2.50 W'
_cod_database_code               4304984