CFA-2 and CFA-3 (Coordination Framework Augsburg University-2 and -3); novel MOFs assembled from trinuclear Cu(I)/Ag(I) secondary building units and 3,3',5,5'-tetraphenyl-bipyrazolate ligands.
Grzywa, Maciej; Geßner, Christof; Denysenko, Dmytro; Bredenkötter, Björn; Gschwind, Fabienne; Fromm, Katharina M.; Nitek, Wojciech; Klemm, Elias; Volkmer, Dirk; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6909–6921; doi:10.1039/c3dt32302a

data_7022602
_publ_section_title
;
 CFA-2 and CFA-3 (Coordination Framework Augsburg University-2 and -3);
 novel MOFs assembled from trinuclear Cu(I)/Ag(I) secondary building units
 and 3,3',5,5'-tetraphenyl-bipyrazolate ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6909
_journal_page_last               6921
_journal_paper_doi               10.1039/c3dt32302a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C45 H30 Cu3 N6'
_chemical_formula_sum            'C45 H30 Cu3 N6'
_chemical_formula_weight         845.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            16
_cell_length_a                   30.835(14)
_cell_length_b                   30.835(14)
_cell_length_c                   29.306(7)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      133.3
_cell_measurement_theta_min      7.079
_cell_volume                     27864(19)
_computing_cell_refinement       'APEX2 v2012.12-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v3.0.25'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    Mercury
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0219
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            120701
_diffrn_reflns_theta_full        66.81
_diffrn_reflns_theta_max         66.81
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
2DEF and MeOH solvent molecules were confirmed by TG/IR and CHN analysis.
;
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         12341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0850P)^2^+0.2711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                10383
_reflns_number_total             12341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32302a.txt
_cod_data_source_block           cfa2mg
_cod_original_cell_volume        27865(19)
_cod_database_code               7022602