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_4514330
_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 Ho2 N O12'
_chemical_formula_sum            'C39 H29 Ho2 N O12'
_chemical_formula_weight         1033.49
_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                   26.5159(7)
_cell_length_b                   26.5159(7)
_cell_length_c                   16.5671(6)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.4070
_cell_measurement_theta_min      5.7460
_cell_volume                     10087.6(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0305
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24535
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.980
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_description       cube
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.804
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.499
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1161
_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          0.3540
_refine_ls_wR_factor_ref         0.3866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2440
_reflns_number_total             3649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16380_si_003.cif
_cod_data_source_block           '_Ho_5_cu_sq'
_cod_original_cell_volume        10087.6(6)
_cod_database_code               4514330
_shelx_shelxl_version_number     2014/7
_oxdiff_exptl_absorpt_empirical_full_min 0.452
_oxdiff_exptl_absorpt_empirical_full_max 1.548
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              63195
_shelx_hkl_checksum              95415
_shelx_fab_checksum              33753