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_4107914
_publ_contact_author
;
    Junfeng Bai
    State KeyLab of Coordination Chemistry
    School of Chemistryand Chemical Engineering
    Nanjing University
    Hankou 22, Nanjing 210093
    P.R. China
;
_publ_contact_author_email       bjunfeng@nju.edu.cn
_publ_contact_author_fax         '86 25 83314502'
_publ_contact_author_phone       86-25-83593384
_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         'C16 H32 Cd4 O32, 2(H2 O)'
_chemical_formula_sum            'C16 H36 Cd4 O34'
_chemical_formula_weight         1222.05
_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                 99.525(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9429(9)
_cell_length_b                   16.203(2)
_cell_length_c                   16.022(2)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.58
_cell_volume                     1777.6(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9455
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABA, (Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.283
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.982
_refine_diff_density_min         -2.511
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0508
_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^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                2909
_reflns_number_total             3475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja800439p-file002.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        1777.5(4)
_cod_original_sg_symbol_H-M      ' P 21/n'
_cod_database_code               4107914