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_7106345
_publ_section_title
;
 High-throughput discovery of porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              5151
_journal_paper_doi               10.1039/c1cc10674k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C54 H30 Co3 O14'
_chemical_formula_sum            'C54 H30 Co3 O14'
_chemical_formula_weight         1079.57
_chemical_name_common            Co3O(H2btb)2(H2O)
_chemical_properties_physical    moisture-sensitive
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   17.551(4)
_cell_length_b                   25.356(5)
_cell_length_c                   21.148(4)
_cell_measurement_reflns_used    3199
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.88
_cell_volume                     9411(3)
_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    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56458
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.88
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2188
_platon_squeeze_details
;
;
_refine_diff_density_max         1.676
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1687P)^2^+5.1686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2266
_reflns_number_gt                6506
_reflns_number_total             7076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10674k_2.txt
_cod_data_source_block           rg-68-ds1
_cod_database_code               7106345