Two unprecedented 3D metal‒organic polyrotaxane frameworks based on a new flexible tri(imidazole) ligand
Wu, Hua; Liu, Hai-Yan; Liu, Bo; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Liu, Yun-Yu; Bai, Hong-Ye; CrystEngComm 13 (2011) 3402–; doi:10.1039/c0ce00908c

data_7215313
_publ_section_title
;
 Two unprecedented 3D metal--organic polyrotaxane frameworks based on a
 new flexible tri(imidazole) ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3402
_journal_paper_doi               10.1039/c0ce00908c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C35 H25 Cd N7 O5, 2(H2 O)'
_chemical_formula_sum            'C35 H29 Cd N7 O7'
_chemical_formula_weight         772.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0108(2)
_cell_length_b                   18.5140(4)
_cell_length_c                   18.8711(4)
_cell_measurement_reflns_used    6002
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.2
_cell_measurement_theta_min      4.7
_cell_volume                     3474.19(13)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         67.15
_diffrn_reflns_theta_min         4.72
_exptl_absorpt_coefficient_mu    5.527
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6002
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1330
_refine_ls_R_factor_gt           0.0722
_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^)+(0.0977P)^2^+4.0520P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                3568
_reflns_number_total             6002
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0ce00908c.txt
_cod_data_source_block           Compound-1
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7215313