Novel Polythreaded Coordination Polymer: from an Armed-Polyrotaxane Sheet to a 3D Polypseudorotaxane Array, Photo- and Thermochromic Behaviors
Qing-Xia Yao; Zhan-Feng Ju; Xu-Hui Jin; Jie Zhang; Inorganic Chemistry 48 (2009) 1266–1268; doi:10.1021/ic8021672

data_4301509
_publ_section_title
;
Novel Polythreaded Coordination Polymer: from an Armed-Polyrotaxane Sheet
to a 3D Polypseudorotaxane Array, Photo- and Thermochromic Behaviors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1266
_journal_page_last               1268
_journal_paper_doi               10.1021/ic8021672
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C47 H34 Cd N3 O10, 10(H2O)'
_chemical_formula_sum            'C47 H54 Cd N3 O20'
_chemical_formula_weight         1093.36
_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                 93.814(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.986(4)
_cell_length_b                   16.002(5)
_cell_length_c                   25.926(8)
_cell_measurement_reflns_used    8941
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      2.6645
_cell_volume                     4962(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37482
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(R.H. Blessing, 1995&1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          1.0000
_exptl_crystal_size_mid          0.3900
_exptl_crystal_size_min          0.2900
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         11126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1844P)^2^+1.6193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2859
_reflns_number_gt                7961
_reflns_number_total             11126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8021672_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301509