High-throughput discovery of porous materials
Philipp Wollmann; Matthias Leistner; Ulrich Stoeck; Ronny Grunker; Kristina Gedrich; Nicole Klein; Oliver Throl; Wulf Grahlert; Irena Senkovska; Frieder Dreisbach; Stefan Kaskel; Chem.Commun. 47 (2011) 5151–; doi:10.1039/c1cc10674k

data_7106344
_publ_section_title
;
 High-throughput discovery of porous materials
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_journal_name_full               Chem.Commun.
_journal_page_first              5151
_journal_paper_doi               10.1039/c1cc10674k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C324 H180 Co22 O120'
_chemical_formula_sum            'C162 H90 Co11 O60'
_chemical_formula_weight         3644.58
_chemical_name_common            'Co22(btb)12 (DUT-28(LT))'
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.386(9)
_cell_length_b                   35.904(7)
_cell_length_c                   33.184(7)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.22
_cell_volume                     53876(19)
_computing_cell_refinement       XDS
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        XDSCONV
_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_pressure         100
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0935
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            99640
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.22
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7460
_exptl_crystal_recrystallization_method DEF
_platon_squeeze_details
;
;
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         25433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1461P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2252
_reflns_number_gt                18857
_reflns_number_total             25433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10674k_2.txt
_cod_data_source_block           usd-35-ds3-sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '100K' was changed to '100' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7106344