Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies
Bo Zheng; Hao Dong; Junfeng Bai; Yizhi Li; Shuhua Li; Manfred Scheer; Journal of the American Chemical Society 130 (2008) 7778–7779; doi:10.1021/ja800439p

data_4107913
_publ_contact_author
;
   Junfeng Bai
   State Key Lab of Coordination Chemistry
   School of Chemistry and Chemical Engineering
   Nanjing University
   Hankou 22, Nanjing 210093
   P.R. China ;
_publ_contact_author_phone  86-25-83593384
_publ_contact_author_fax   '86 25 83314502'
_publ_contact_author_email bjunfeng@nju.edu.cn
;
_publ_section_title
;
 Temperature Controlled Reversible Change of the Coordination Modes of the
 Highly Symmetrical Multitopic Ligand To Construct Coordination
 Assemblies: Experimental and Theoretical Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7778
_journal_page_last               7779
_journal_paper_doi               10.1021/ja800439p
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C8 H10 Cd O12'
_chemical_formula_sum            'C8 H10 Cd O12'
_chemical_formula_weight         410.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.624(2)
_cell_angle_beta                 77.794(2)
_cell_angle_gamma                74.287(3)
_cell_formula_units_Z            1
_cell_length_a                   5.2003(11)
_cell_length_b                   7.5427(17)
_cell_length_c                   8.9943(19)
_cell_measurement_reflns_used    1830
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.48
_cell_volume                     309.57(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1637
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       block
_exptl_crystal_F_000             202
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.138
_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     97
_refine_ls_number_reflns         1141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.710
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0381P)^2^+0.2155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                1135
_reflns_number_total             1141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800439p-file001.cif
_cod_data_source_block           complex1
_cod_database_code               4107913