Dielectric Anisotropy of a Homochiral Trinuclear Nickel(II) Complex
Da-Wei Fu; Yu-Mei Song; Guo-Xi Wang; Qiong Ye; Ren-Gen Xiong; Tomoyuki Akutagawa; Takayoshi Nakamura; Philip Wai Hong Chan; Songping D. Huang; Journal of the American Chemical Society 129 (2007) 5346–5347; doi:10.1021/ja0701816

data_4109350
_publ_section_title
;
 Dielectric Anisotropy of a Homochiral Trinuclear Nickel(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5346
_journal_page_last               5347
_journal_paper_doi               10.1021/ja0701816
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration unk
_chemical_formula_sum            'C54 H85 Cl4 N6 Ni3 O34'
_chemical_formula_weight         1681.22
_chemical_name_systematic
; 
 ? 
;
_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                 99.081(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.554(5)
_cell_length_b                   12.809(5)
_cell_length_c                   22.151(8)
_cell_measurement_reflns_used    7291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.43
_cell_measurement_theta_min      2.11
_cell_volume                     3798(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000)'
_exptl_crystal_colour            pale_green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.95P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                8141
_reflns_number_total             10599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0701816si20070311_090622.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               4109350