Reticular Chemistry and the Discovery of a New Family of Rare Earth (4, 8)-Connected Metal-Organic Frameworks with csq Topology Based on RE4(μ3-O)2(COO)8 Clusters.
Angeli, Giasemi K.; Sartsidou, Christina; Vlachaki, Styliani; Spanopoulos, Ioannis; Tsangarakis, Constantinos; Kourtellaris, Andreas; Klontzas, Emmanuel; Froudakis, George E.; Tasiopoulos, Anastasios; Trikalitis, Pantelis N.; ACS applied materials & interfaces 9 (2017) 44560–44566; doi:10.1021/acsami.7b16380

data_4514331
_publ_section_title
;
 Reticular Chemistry and the Discovery of a New Family of Rare Earth (4,
 8)-Connected Metal-Organic Frameworks with csq Topology Based on
 RE4(\m3-O)2(COO)8 Clusters.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              44560
_journal_page_last               44566
_journal_paper_doi               10.1021/acsami.7b16380
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C39 H29 N O12 Y2'
_chemical_formula_sum            'C39 H29 N O12 Y2'
_chemical_formula_weight         881.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.4725(14)
_cell_length_b                   26.4725(14)
_cell_length_c                   16.6116(7)
_cell_measurement_reflns_used    4371
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.9560
_cell_measurement_theta_min      4.2280
_cell_volume                     10081.7(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24034
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.203
_diffrn_reflns_theta_max         67.203
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.871
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.554
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3982
_refine_ls_wR_factor_ref         0.4225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2230
_reflns_number_total             3465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16380_si_002.cif
_cod_data_source_block           cs2_409_sq
_cod_original_cell_volume        10081.7(11)
_cod_database_code               4514331
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40163
_shelx_hkl_checksum              41053
_shelx_fab_checksum              65457