A Metal-Organic Bilayer Open Framework with a Dynamic Component: Single-Crystal-to-Single-Crystal Transformations
Myunghyun Paik Suh; Jung Woo Ko; Hye Jin Choi; Journal of the American Chemical Society 124 (2002) 10976–10977; doi:10.1021/ja017560y

data_4115133
_publ_section_title
;
 A Metal-Organic Bilayer Open Framework with a Dynamic Component:
 Single-Crystal-to-Single-Crystal Transformations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10976
_journal_page_last               10977
_journal_paper_doi               10.1021/ja017560y
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C57 H114 N15 Ni3 O27'
_chemical_formula_weight         1617.76
_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                70.322(4)
_cell_angle_beta                 68.554(5)
_cell_angle_gamma                76.193(5)
_cell_formula_units_Z            2
_cell_length_a                   16.4200(10)
_cell_length_b                   19.817(2)
_cell_length_c                   20.439(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5777.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.838
_diffrn_measured_fraction_theta_max 0.838
_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  0.1661
_diffrn_reflns_av_sigmaI/netI    0.2444
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33000
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         4.67
_exptl_absorpt_coefficient_mu    0.540
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_F_000             1722
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         23278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.3566
_refine_ls_R_factor_gt           0.1839
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4194
_refine_ls_wR_factor_ref         0.5211
_reflns_number_gt                8092
_reflns_number_total             23278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017560y_s2_3.cif
_cod_data_source_block           '[Ni2(C26H52N10)]3[BTC]4.30H2O'
_cod_database_code               4115133