Molecular cable-like 1-D iodic spiral chains covered with triple helices stabilized in guest-included chiral porous framework
Makoto Tadokoro; Yasuko Tanaka; Khoichiro Noguchi; Tomoaki Sugaya; Kyosuke Isoda; Chem.Commun. 48 (2012) 7155–; doi:10.1039/c2cc32289g

data_7107967
_publ_section_title
;
 Molecular cable-like 1-D iodic spiral chains covered with triple helices
 stabilized in guest-included chiral porous framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              7155
_journal_paper_doi               10.1039/c2cc32289g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C84 H102 Fe3 I N27 Ni2'
_chemical_formula_weight         1901.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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            6
_cell_length_a                   18.0024(14)
_cell_length_b                   18.0024(14)
_cell_length_c                   46.984(4)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.17
_cell_volume                     13186.9(18)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1646
_diffrn_reflns_av_sigmaI/netI    0.1106
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            76312
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.8875
_exptl_absorpt_correction_T_min  0.7001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5892
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.251
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.435
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         17631
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1058
_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^)+(0.1000P)^2^+0.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2585
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                11001
_reflns_number_total             17631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32289g.txt
_cod_data_source_block           1prnihbmh_100
_cod_original_cell_volume        13186.8(18)
_cod_original_sg_symbol_H-M      'P6(5) '
_cod_database_code               7107967