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_7106342
_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         'C42 H48 Co3 N3 O12'
_chemical_formula_sum            'C42 H48 Co3 N3 O12'
_chemical_formula_weight         963.65
_chemical_name_common            'Co2(btb)(NO3)(DEF)3; (DUT-27)'
_chemical_name_systematic
;
?
;
_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                 116.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.853(6)
_cell_length_b                   16.823(3)
_cell_length_c                   20.998(4)
_cell_measurement_reflns_used    5540
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      1.98
_cell_volume                     8822(4)
_computing_cell_refinement       'HKL 2000'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'HKL 2000'
_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_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5540
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.98
_diffrn_source                   synchrotron
_diffrn_source_type              'beamline BL14.2 BESSY-II'
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3983
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         5540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0945P)^2^+43.7632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                5227
_reflns_number_total             5540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10674k_2.txt
_cod_data_source_block           Co2(BTB)(NO3)
_cod_original_cell_volume        8822(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106342