CFA-1: the first chiral metal-organic framework containing Kuratowski-type secondary building units.
Schmieder, Phillip; Denysenko, Dmytro; Grzywa, Maciej; Baumgärtner, Benjamin; Senkovska, Irena; Kaskel, Stefan; Sastre, German; van Wüllen, Leo; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10786–10797; doi:10.1039/c3dt50787d

data_7021652
_publ_section_title
;
 CFA-1: the first chiral metal-organic framework containing
 Kuratowski-type secondary building units.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10786
_journal_page_last               10797
_journal_paper_doi               10.1039/c3dt50787d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '[Zn3.66 Co1.34 (OAc)4(bibta)3]'
_chemical_formula_sum            'C44 H30 Co1.34 N18 O8 Zn3.66'
_chemical_formula_weight         1257.1
_chemical_name_common            Co-CFA1
_chemical_name_systematic        ' ?'
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.7771(7)
_cell_length_b                   17.7771(7)
_cell_length_c                   19.1129(16)
_cell_measurement_temperature    293(2)
_cell_volume                     5230.9(5)
_computing_cell_refinement       Jana2006
_computing_data_collection       'Diffractometer software'
_computing_molecular_graphics    Diamond
_computing_publication_material  Word
_computing_structure_refinement  Jana2006
_computing_structure_solution    'Model from CFA-1'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 Lynxeye
_diffrn_detector_type            PSD
_diffrn_measurement_device       'Bruker D8 Advance'
_diffrn_measurement_device_type  Bragg-Brentano
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54051
_diffrn_source                   X-ray
_diffrn_source_target            Cu
_diffrn_source_type              'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.942
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    0.7979
_exptl_crystal_description       powder
_exptl_crystal_F_000             1195
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        70.000
_pd_meas_2theta_range_min        4.440
_pd_meas_number_of_points        3279
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        70
_pd_proc_2theta_range_min        4.44
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0354
_pd_proc_ls_prof_wR_expected     0.0086
_pd_proc_ls_prof_wR_factor       0.0643
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     38
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.0032
_refine_ls_shift/su_mean         0.0003
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0642
_refine_ls_wR_factor_gt          0.0637
_cod_data_source_file            c3dt50787d.txt
_cod_data_source_block           pks41A
_cod_original_sg_symbol_Hall     'P 3;2"'
_cod_database_code               7021652