A Ni(II)-MOF: reversible guest adsorption and heterogeneous catalytic properties for silylcyanation of aromatic aldehydes
Xiao-Meng Zhang; Chao-Wei Zhao; Jian-Ping Ma; Yang Yu; Qi-Kui Liu; Yu-Bin Dong; Chem.Commun. 51 (2015) 839–; doi:10.1039/C4cc08003C

data_7116319
_publ_section_title
;
 A Ni(II)-MOF: reversible guest adsorption and heterogeneous catalytic
 properties for silylcyanation of aromatic aldehydes
;
_journal_name_full               Chem.Commun.
_journal_page_first              839
_journal_paper_doi               10.1039/C4cc08003C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C40 H41 Cl2 N12 Ni O2.5'
_chemical_formula_weight         859.46
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.316(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.941(13)
_cell_length_b                   21.240(15)
_cell_length_c                   13.616(10)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.984
_cell_measurement_theta_min      2.961
_cell_volume                     3956(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10323
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                2735
_reflns_number_total             3720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08003c2.cif
_cod_data_source_block           130416am
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C40 H41 Cl2 N12 Ni O2.50'
_cod_database_code               7116319