Topological control of 3,4-connected frameworks based on the Cu2-paddle-wheel node: tbo or pto, and why?
Müller, Philipp; Grünker, Ronny; Bon, Volodymyr; Pfeffermann, Martin; Senkovska, Irena; Weiss, Manfred S.; Feng, Xinliang; Kaskel, Stefan; CrystEngComm 18 (2016) 8164–; doi:10.1039/C6CE01513A

data_7226232
_publ_section_title
;
 Topological control of 3,4-connected frameworks based on the
 Cu2-paddle-wheel node: tbo or pto, and why?
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8164
_journal_paper_doi               10.1039/C6CE01513A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C78 H48 Cu3 N2 O15'
_chemical_formula_weight         1443.80
_chemical_name_systematic        DUT-63
_chemical_properties_physical    Moisture-sensitive
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   60.910(7)
_cell_length_b                   60.910(7)
_cell_length_c                   60.910(7)
_cell_measurement_reflns_used    452
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.54
_cell_measurement_theta_min      2.87
_cell_volume                     225978(4)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.1282
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       2
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8853
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.82
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.217
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11792
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.011
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.278(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         8549
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      0.658
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                2605
_reflns_number_total             8549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01513a2.cif
_cod_data_source_block           DUT63
_cod_depositor_comments
'Adding full bibliography for 7226232--7226236.cif.'
_cod_original_cell_volume        225978(45)
_cod_original_sg_symbol_H-M      F432
_cod_database_code               7226232