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_4326053
_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
'C18 H19 N4 Ni O6, C2 F3 O2, 0.35(C H4 O), 1.65(H2 O) '
_chemical_formula_sum            'C20.35 H23.7 F3 N4 Ni O10'
_chemical_formula_weight         600.02
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7711(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.7819(10)
_cell_length_b                   18.5529(11)
_cell_length_c                   15.248(9)
_cell_measurement_reflns_used    914
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      5.22
_cell_volume                     5005(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71071
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24822
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             2470.4
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         4687
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0537P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3431
_reflns_number_total             4687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200846j_si_002_3.cif
_cod_data_source_block           JU424B
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20.35 H23.70 F3 N4 Ni O10'
_cod_database_code               4326053