Macroporous metal‒organic framework microparticles with improved liquid phase separation
Ahmed, Adham; Hodgson, Nicola; Barrow, Michael; Clowes, Rob; Robertson, Craig M.; Steiner, Alexander; McKeown, Paul; Bradshaw, Darren; Myers, Peter; Zhang, Haifei; J. Mater. Chem. A 2 (2014) 9085–; doi:10.1039/C4TA00138A

data_7235735
_publ_section_title
;
 Macroporous metal--organic framework microparticles with improved liquid
 phase separation
;
_journal_issue                   24
_journal_name_full               'J. Mater. Chem. A'
_journal_page_first              9085
_journal_paper_doi               10.1039/C4TA00138A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C18 H12 Cu3 O15'
_chemical_formula_weight         658.90
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 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            952
_cell_length_a                   52.5078(17)
_cell_length_b                   52.5078(17)
_cell_length_c                   52.5078(17)
_cell_measurement_reflns_used    23873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      5.34
_cell_volume                     144768(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\w and \f 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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            101371
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            'dark turquiose'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.381
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.537
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3435
_refine_ls_wR_factor_ref         0.3938
_reflns_number_gt                3261
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta00138a2.cif
_cod_data_source_block           modified_HKUST1
_cod_original_sg_symbol_H-M      Fm-3c
_cod_database_code               7235735