Coordination symmetry-dependent structure restoration function of one-dimensional MOFs by molecular respiration.
Kondo, Atsushi; Noguchi, Hiroshi; Kajiro, Hiroshi; Carlucci, Lucia; Mercandelli, Pierluigi; Proserpio, Davide M.; Tanaka, Hideki; Kaneko, Katsumi; Kanoh, Hirofumi; The journal of physical chemistry. B 110 (2006) 25565–25567; doi:10.1021/jp065438l

data_1505763
_publ_section_title
;
 Coordination symmetry-dependent structure restoration function of
 one-dimensional MOFs by molecular respiration.
;
_journal_issue                   51
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              25565
_journal_page_last               25567
_journal_paper_doi               10.1021/jp065438l
_journal_volume                  110
_journal_year                    2006
_chemical_formula_sum            'C27 H36 Cu N4 O11 S2'
_chemical_formula_weight         720.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.588(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   7.890(5)
_cell_length_b                   15.945(5)
_cell_length_c                   13.063(5)
_cell_measurement_temperature    140
_cell_volume                     1638.1(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16516
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8474
_exptl_absorpt_correction_T_min  0.7832
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.207
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7832
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          14.969
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+11.4961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1854
_reflns_number_gt                7419
_reflns_number_total             7832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp065438lsi20061023_073919.cif
_cod_data_source_block           lucia651
_cod_database_code               1505763