Homochiral Nickel Coordination Polymers Based on Salen(Ni) Metalloligands: Synthesis, Structure, and Catalytic Alkene Epoxidation
Yuanbiao Huang; Tianfu Liu; Jingxiang Lin; Jian Lü; Zujin Lin; Rong Cao; Inorganic Chemistry 50 (2011) 2191–2198; doi:10.1021/ic102181h

data_4324633
_publ_section_title
;
 Homochiral Nickel Coordination Polymers Based on Salen(Ni)
 Metalloligands: Synthesis, Structure, and Catalytic Alkene Epoxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2191
_journal_page_last               2198
_journal_paper_doi               10.1021/ic102181h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration rm
_chemical_formula_sum            'C41 H49 N5 Ni O3'
_chemical_formula_weight         718.56
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 106.721(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.789(3)
_cell_length_b                   24.528(8)
_cell_length_c                   16.262(5)
_cell_measurement_temperature    298(2)
_cell_volume                     3739(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29394
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                9468
_reflns_number_total             15131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102181h_si_001_1.cif
_cod_data_source_block           1S
_cod_database_code               4324633