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_7211962
_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 H8 Cd I3 N5 O4'
_chemical_formula_weight         803.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 111.821(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.701(2)
_cell_length_b                   24.227(5)
_cell_length_c                   9.861(2)
_cell_measurement_reflns_used    2866
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.38
_cell_volume                     2151.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12343
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_T_max  0.6169
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.690
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.1076
_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^)+(0.1488P)^2^+62.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2895
_refine_ls_wR_factor_ref         0.3150
_reflns_number_gt                3274
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917264p.txt
_cod_data_source_block           test
_cod_original_cell_volume        2151.6(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7211962