CFA-7: an interpenetrated metal-organic framework of the MFU-4 family.
Schmieder, Phillip; Grzywa, Maciej; Denysenko, Dmytro; Hambach, Manuel; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13060–13070; doi:10.1039/c5dt01673h

data_7035511
_publ_section_title
;
 CFA-7: an interpenetrated metal-organic framework of the MFU-4 family.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13060
_journal_page_last               13070
_journal_paper_doi               10.1039/c5dt01673h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C66 H53.3 Cl3.11 N30 O2.65 Zn5, Cl0.89 29.25(C3H7NO)'
_chemical_formula_sum            'C307.5 H516.1 Cl8 N118.5 O63.8 Zn10'
_chemical_formula_weight         7831.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   28.764(4)
_cell_length_b                   28.764(4)
_cell_length_c                   69.369(9)
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.18
_cell_volume                     49704(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.1992
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_number            200917
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             24822
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.036
_platon_squeeze_details
;                           
The unit cell contains disordered 5.34 Cl- ions and 175 DMF 
molecules which have been treated as a diffuse 
contribution to the overall scattering 
without specific atom positions by SQUEEZE/PLATON
;
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         10406
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.2354
_refine_ls_R_factor_gt           0.1299
_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^)+(0.1685P)^2^+472.8034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3042
_refine_ls_wR_factor_ref         0.3676
_reflns_number_gt                5964
_reflns_number_total             10406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01673h2.cif
_cod_data_source_block           CFA-7
_cod_depositor_comments          'Adding full bibliography for 7035511.cif.'
_cod_original_cell_volume        49703(12)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C307.5 H516.10 Cl8 N118.50 O63.80 Zn10'
_cod_database_code               7035511