Three-dimensional metal?organic framework with (3,4)-connected net, synthesized from an ionic liquid mediumElectronic supplementary information (ESI) available: IR, XRD, TGA, details of data collection and structure refinements, as well as additional figures related to the framework. See http://www.rsc.org/suppdata/cc/b4/b403001j/
Dybtsev, Danil N.; Chun, Hyungphil; Kim, Kimoon; Chemical Communications  (2004) 1594–1595; doi:10.1039/b403001j

data_7110280
_publ_section_title
;
 Three-dimensional metal?organic framework with (3,4)-connected net,
 synthesized from an ionic liquid mediumElectronic supplementary
 information (ESI) available: IR, XRD, TGA, details of data collection and
 structure refinements, as well as additional figures related to the
 framework. See http://www.rsc.org/suppdata/cc/b4/b403001j/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1594
_journal_page_last               1595
_journal_paper_doi               10.1039/b403001j
_journal_year                    2004
_chemical_formula_sum            'C84 H66 B3 Cu3 F12 N28 O5'
_chemical_formula_weight         1998.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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                   28.019(3)
_cell_length_b                   28.019(3)
_cell_length_c                   28.019(3)
_cell_measurement_temperature    223(2)
_cell_volume                     21997(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'MS WORD'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2002
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54682
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7808
_exptl_absorpt_correction_T_min  0.7367
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic dodecahedral'
_exptl_crystal_F_000             8128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1814
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0966
_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^)+(0.1896P)^2^+76.5332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.2993
_reflns_number_gt                1486
_reflns_number_total             1814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403001jsup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        21996(4)
_cod_database_code               7110280