Chiral 3D/3D hetero-interpenetrating framework with six kinds of helices, 3D polyrotaxane and 2D network via one-pot reaction
Zhang, Ming-Dao; Di, Chang-Miao; Qin, Ling; Yang, Qing-Xiang; Li, Yi-Zhi; Guo, Zi-Jian; Zheng, He-Gen; CrystEngComm 15 (2013) 227–; doi:10.1039/c2ce26696b

data_7209152
_publ_section_title
;
 Chiral 3D/3D hetero-interpenetrating framework with six kinds of helices,
 3D polyrotaxane and 2D network via one-pot reaction
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              227
_journal_paper_doi               10.1039/c2ce26696b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C97 H77 Cd2 N9 O16 S2'
_chemical_formula_sum            'C97 H77 Cd2 N9 O16 S2'
_chemical_formula_weight         1913.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            8
_cell_length_a                   18.4538(13)
_cell_length_b                   25.3442(17)
_cell_length_c                   37.783(3)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.017
_cell_measurement_theta_min      2.349
_cell_volume                     17671(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            80205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.8497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7824
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2273
_refine_ls_number_reflns         34173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0634
_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^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                23396
_reflns_number_total             34173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26696b.txt
_cod_data_source_block           zz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7209152