A new metal-organic framework with ultra-high surface area
Ronny Grunker; Volodymyr Bon; Philipp Muller; Ulrich Stoeck; Simon Krause; Uwe Mueller; Irena Senkovska; Stefan Kaskel; Chem.Commun. 50 (2014) 3450–; doi:10.1039/c4cc00113c

data_7112112
_publ_section_title
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 A new metal-organic framework with ultra-high surface area
;
_journal_name_full               Chem.Commun.
_journal_page_first              3450
_journal_paper_doi               10.1039/c4cc00113c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C54 H30 N4 O17 Zn4'
_chemical_formula_weight         1268.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   50.710(7)
_cell_length_b                   50.710(7)
_cell_length_c                   62.920(13)
_cell_measurement_temperature    293(2)
_cell_volume                     140122(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  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            118656
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.98
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagons
_exptl_crystal_F_000             11484
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         60048
_refine_ls_number_restraints     221
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0691
_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^)+(0.1074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                19289
_reflns_number_total             60048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00113c3.cif
_cod_data_source_block           DUT-32
_cod_original_cell_volume        140122(40)
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7112112