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_7226233
_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            'C52 H32 Cu2 N1.33 O10'
_chemical_formula_weight         962.53
_chemical_name_systematic        DUT-64
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   35.490(4)
_cell_length_b                   35.490(4)
_cell_length_c                   35.490(4)
_cell_measurement_reflns_used    472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.23
_cell_measurement_theta_min      2.48
_cell_volume                     44701(9)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0203
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5818
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.532
_diffrn_reflns_theta_max         23.532
_diffrn_reflns_theta_min         1.430
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.275
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.215
_exptl_crystal_description       cuboctahedral
_exptl_crystal_F_000             2948
_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.110
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3055
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1879P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2861
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1091
_reflns_number_total             3055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01513a2.cif
_cod_data_source_block           pm3n_sqd
_cod_depositor_comments
'Adding full bibliography for 7226232--7226236.cif.'
_cod_original_cell_volume        44701(15)
_cod_database_code               7226233
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.978
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              20795