Unusual preservation of polyhedral molecular building units in a metal-organic framework with evident desymmetrization in ligand design
Yabo Xie; Hui Yang; Zhiyong U. Wang; Yangyang Liu; Hong-Cai Zhou; Jian-Rong Li; Chem.Commun. 50 (2014) 563–; doi:10.1039/c3cc48089e

data_7110229
_publ_section_title
;
 Unusual preservation of polyhedral molecular building units in a
 metal-organic framework with evident desymmetrization in ligand design
;
_journal_name_full               Chem.Commun.
_journal_page_first              563
_journal_paper_doi               10.1039/c3cc48089e
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C159 H255 Cu6 N3 O63 S36'
_chemical_formula_sum            'C159 H255 Cu6 N3 O63 S36'
_chemical_formula_weight         4752.43
_chemical_name_systematic        ?
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_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            8
_cell_length_a                   30.988(6)
_cell_length_b                   30.988(6)
_cell_length_c                   45.964(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.412
_cell_measurement_theta_min      2.259
_cell_volume                     44137(14)
_computing_cell_refinement       'Bruker  SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker  SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'BRUKER APEX-II CCD'
_diffrn_measurement_method       'phi and omega 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  0.1616
_diffrn_reflns_av_sigmaI/netI    0.0730
_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       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            395795
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Black green'
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8160
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         19857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                12956
_reflns_number_total             19857
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3cc48089e.txt
_cod_data_source_block           1
_cod_database_code               7110229