Encapsulation of discrete (H2O)12 clusters in a 3D three-fold interpenetrating metal‒organic framework host with (3,4)-connected topology
Wang, Xiuli; Lin, Hongyan; Mu, Bao; Tian, Aixiang; Liu, Guocheng; Dalton Transactions 39 (2010) 6187–6189; doi:10.1039/c0dt00302f

data_7027947
_publ_section_title
;
 Encapsulation of discrete (H2O)12 clusters in a 3D three-fold
 interpenetrating metal--organic framework host with (3,4)-connected
 topology
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              6187
_journal_page_last               6189
_journal_paper_doi               10.1039/c0dt00302f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C24 H16 Cu N4 O6, 1.32(H2O)'
_chemical_formula_sum            'C24 H18.64 Cu N4 O7.32'
_chemical_formula_weight         543.97
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   18.5636(3)
_cell_length_b                   18.5636(3)
_cell_length_c                   19.7224(6)
_cell_measurement_reflns_used    8490
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9136
_cell_measurement_theta_min      2.4230
_cell_volume                     5885.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18822
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0623P)^2^+9.9813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                2022
_reflns_number_total             2299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00302Fsup1.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7027947