Direct observation of conformational change of adipate dianions encapsulated in water clusters
Luo, Geng-Geng; Wu, Dong-Liang; Wu, Ji-Huai; Xia, Jiu-Xu; Liu, Li; Dai, Jing-Cao; CrystEngComm 14 (2012) 5377–; doi:10.1039/c2ce25200g

data_7208210
_publ_section_title
;
 Direct observation of conformational change of adipate dianions
 encapsulated in water clusters
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5377
_journal_paper_doi               10.1039/c2ce25200g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C32 H56 Ag2 N4 O14'
_chemical_formula_weight         936.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9962(18)
_cell_length_b                   25.246(5)
_cell_length_c                   35.100(7)
_cell_measurement_temperature    173(2)
_cell_volume                     7972(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            29708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.8585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ABSCOR
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1162P)^2^+8.3246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                4308
_reflns_number_total             6771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25200g.txt
_cod_data_source_block           837534
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7208210