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_7031957
_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            'C56 H48 N8 O15 Zn2'
_chemical_formula_weight         1203.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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            18
_cell_length_a                   18.772(3)
_cell_length_b                   18.772(3)
_cell_length_c                   84.147(17)
_cell_measurement_temperature    293(2)
_cell_volume                     25680(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1836
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       108
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_number            66249
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10150
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6545
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1924
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+68.6298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                3070
_reflns_number_total             6545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01431f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031956--7031957.cif.
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7031957