Two new zinc(ii) coordination complexes with helix characteristics showing both interpenetration and self-catenation features: a platform for the synthesis of chiral and catenated structures assembled by length-modulated dicarboxylates.
Wang, Yue; Qi, Yan; Blatov, Vladislav A.; Zheng, Jimin; Li, Qun; Zhang, Chao; Dalton transactions (Cambridge, England : 2003) 43 (2014) 15151–15158; doi:10.1039/c4dt01431f

data_7031956
_publ_section_title
;
 Two new zinc(ii) coordination complexes with helix characteristics
 showing both interpenetration and self-catenation features: a platform
 for the synthesis of chiral and catenated structures assembled by
 length-modulated dicarboxylates.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15151
_journal_page_last               15158
_journal_paper_doi               10.1039/c4dt01431f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C52 H41 N9 O9 Zn2'
_chemical_formula_weight         1066.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                   19.106(3)
_cell_length_b                   19.106(3)
_cell_length_c                   11.496(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.03
_cell_volume                     3634.3(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.1525
_diffrn_reflns_av_sigmaI/netI    0.1730
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.189(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                5708
_reflns_number_total             11073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01431f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7031956--7031957.cif.'
_cod_original_sg_symbol_H-M      P3
_cod_original_formula_sum        'C52 H41 N9 O9 Zn2 '
_cod_database_code               7031956