Polynuclear Nickel(II) Complexes: A Magnetostructural Study of NiII4, NiII6, and NiII9 Species with Oxime Ligands
Biplab Biswas; Ulrich Pieper; Thomas Weyhermüller; Phalguni Chaudhuri; Inorganic Chemistry 48 (2009) 6781–6793; doi:10.1021/ic9007608

data_4302744
_publ_section_title
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Polynuclear Nickel(II) Complexes: A Magnetostructural Study of NiII4,
NiII6, and NiII9 Species with Oxime Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6781
_journal_page_last               6793
_journal_paper_doi               10.1021/ic9007608
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C45 H52 Br4 N8 Ni4 O13, 2.5(C H4 O)'
_chemical_formula_sum            'C47.5 H62 Br4 N8 Ni4 O15.5'
_chemical_formula_weight         1547.53
_chemical_name_systematic
; 
 ? 
;
_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                72.583(6)
_cell_angle_beta                 79.072(8)
_cell_angle_gamma                69.254(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7718(11)
_cell_length_b                   14.5404(15)
_cell_length_c                   18.589(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2826.6(5)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method
'1473 images at 0.3 deg. stepwise rotation in omega and phi. 42 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.212
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Vers. 2006/1, Bruker AXS (2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'translucent parallelepiped'
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0000P)^2^+2.8808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                8096
_reflns_number_total             10343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007608_si_002_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302744