An Efficient Strategy for Self-Assembly of DNA-Mimic Homochiral 1D Helical Cu(II) Chain from Achiral Flexible Ligand by Spontaneous Resolution.
Zhang, Xiaoying; Li, Bo; Zhang, Jingping; Inorganic chemistry 55 (2016) 3378–3383; doi:10.1021/acs.inorgchem.5b02785

data_4347135
_publ_section_title
;
 An Efficient Strategy for Self-Assembly of DNA-Mimic Homochiral 1D
 Helical Cu(II) Chain from Achiral Flexible Ligand by Spontaneous
 Resolution.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3378
_journal_page_last               3383
_journal_paper_doi               10.1021/acs.inorgchem.5b02785
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C34 H33 Cu4 N11 O8'
_chemical_formula_weight         977.87
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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                 118.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2950(10)
_cell_length_b                   19.769(2)
_cell_length_c                   10.6590(10)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.17
_cell_volume                     1908.4(3)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10197
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6905
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                5339
_reflns_number_total             6905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02785_si_002.cif
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'p 21'
_cod_database_code               4347135