1D zigzag chain vs. 1D helical chain: the role of the supramolecular interactions on the formation of chiral architecture
Dai, Fangna; He, Haiyan; Zhao, Xiaoliang; Ke, Yanxiong; Zhang, Guoqing; Sun, Daofeng; CrystEngComm 12 (2010) 337–; doi:10.1039/b917264p

data_7211963
_publ_section_title
;
 1D zigzag chain vs. 1D helical chain: the role of the supramolecular
 interactions on the formation of chiral architecture
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              337
_journal_paper_doi               10.1039/b917264p
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C14 H12 Cd I3 N3 O5'
_chemical_formula_weight         795.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3689(3)
_cell_length_b                   11.3689(3)
_cell_length_c                   16.5658(11)
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.03
_cell_measurement_theta_min      2.53
_cell_volume                     2141.16(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14175
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    5.373
_exptl_absorpt_correction_T_max  0.6156
_exptl_absorpt_correction_T_min  0.4996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0542P)^2^+4.5691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                1796
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917264p.txt
_cod_data_source_block           e
_cod_original_sg_symbol_H-M      P43212
_cod_database_code               7211963