Homochiral 1D Helical Chain Based on an Achiral Cu(II) Complex
Chihiro Kachi-Terajima; Megumi Ishii; Toshiaki Saito; Chikahide Kanadani; Takunori Harada; Reiko Kuroda; Inorganic Chemistry 51 (2012) 7502–7507; doi:10.1021/ic202708e

data_4329677
_publ_contact_author_address
;Department of Chemistry, Faculty of Science,
Toho University
Miyama, Funabashi, Chiba 274-8510, Japan
;
_publ_contact_author_email       chihiro.kachi@chem.sci.toho-u.ac.jp
_publ_contact_author_name        'Chihiro Kachi-Terajima'
_publ_section_title
;
 Homochiral 1D Helical Chain Based on an Achiral Cu(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7502
_journal_page_last               7507
_journal_paper_doi               10.1021/ic202708e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C18 H34 Cu3 N6 O11'
_chemical_formula_weight         701.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.7814(6)
_cell_length_b                   12.7814(6)
_cell_length_c                   13.5912(12)
_cell_measurement_temperature    100(2)
_cell_volume                     1922.8(2)
_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      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14316
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.4158
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996'
_exptl_crystal_colour            deep-blue
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       triangular-prism
_exptl_crystal_F_000             1077
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                5644
_reflns_number_total             5848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202708e_si_002.cif
_cod_data_source_block           Complex1
_cod_database_code               4329677