Weak Interactions Modulating the Dimensionality in Supramolecular Architectures in Three New Nickel(II)-Hydrazone Complexes, Magnetostructural Correlation, and Catalytic Potential for Epoxidation of Alkenes under Phase Transfer Conditions
Dipali Sadhukhan; Aurkie Ray; Guillaume Pilet; Corrado Rizzoli; Georgina M. Rosair; Carlos J. Gómez-García; Sandra Signorella; Sebastián Bellú; Samiran Mitra; Inorganic Chemistry 50 (2011) 8326–8339; doi:10.1021/ic200846j

data_4326052
_publ_contact_author
;
 Prof. Corrado Rizzoli
 Universit\'a degli Studi di Parma
 Dipartimento di Chimica Generale ed Inorganica
 Chimica Analitica, Chimica Fisica
 Viale G. P. Usberti 17/A
 I-43100 Parma
 Italy
;
_publ_section_title
;
 Weak Interactions Modulating the Dimensionality in Supramolecular
 Architectures in Three New Nickel(II)-Hydrazone Complexes,
 Magnetostructural Correlation, and Catalytic Potential for Epoxidation of
 Alkenes under Phase Transfer Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8326
_journal_page_last               8339
_journal_paper_doi               10.1021/ic200846j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H26 F6 N4 Ni2 O10'
_chemical_formula_sum            'C24 H26 F6 N4 Ni2 O10'
_chemical_formula_weight         761.90
_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
_cell_angle_alpha                77.13(2)
_cell_angle_beta                 73.77(2)
_cell_angle_gamma                82.21(3)
_cell_formula_units_Z            1
_cell_length_a                   7.210(4)
_cell_length_b                   10.186(8)
_cell_length_c                   10.376(6)
_cell_measurement_reflns_used    1974
_cell_measurement_temperature    100
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     711.1(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4846
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000319
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.277 0.162 0.110 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0493
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                1674
_reflns_number_total             2447
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0485
_oxford_refine_ls_scale          0.1856(5)
_oxford_reflns_number_all        2440
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_cod_data_source_file            ic200846j_si_002_2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4326052