A cadmium(II) coordination polymer with both polyrotaxane and polycatenane features constructed by a V-shaped semi-rigid ligand: synthesis and fluorescence properties
Xie, Hua; Fang, Wang-Jian; Yao, Xiao-Qiang; Acta Crystallographica Section C 73 (2017) 541–545; doi:10.1107/S2053229617008804

data_2020823
_publ_section_title
;
 A cadmium(II) coordination polymer with both polyrotaxane and
 polycatenane features constructed by a V-shaped semi-rigid ligand:
 synthesis and fluorescence properties
;
_journal_coeditor_code           YP3134
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              541
_journal_page_last               545
_journal_paper_doi               10.1107/S2053229617008804
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cd (C12 H6 O4) (C22 H16 N2 O) (H2 O)], H2 O'
_chemical_formula_moiety         'C34 H24 Cd N2 O6, H2 O'
_chemical_formula_sum            'C34 H26 Cd N2 O7'
_chemical_formula_weight         686.97
_chemical_name_systematic
'Poly[[aqua(\m~2~-naphthalene-2,6-dicarboxylato){\m~2~-4,4'-[oxybis(4,1-phenylene)]dipyridine}cadmium(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.744(2)
_cell_angle_beta                 101.979(2)
_cell_angle_gamma                96.647(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0730(2)
_cell_length_b                   12.4019(3)
_cell_length_c                   15.2718(4)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5322
_cell_measurement_theta_min      5.6328
_cell_volume                     1406.93(7)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)'
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12758
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.239
_diffrn_reflns_theta_min         5.637
_exptl_absorpt_coefficient_mu    6.688
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.211
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.6294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5040
_reflns_number_total             5101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3134sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1406.93(6)
_cod_database_code               2020823
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.379
_shelx_hkl_checksum              13524
_shelx_res_checksum              90746
_cod_database_fobs_code 2020823