Rare Earth pcu MOF Platform Based on RE4(μ3-OH)4(COO)62+ Clusters: Rational Design, Directed Synthesis, and Deliberate Tuning of Excitation Wavelengths.
Luo, Tian-Yi; Liu, Chong; Eliseeva, Svetlana V.; Muldoon, Patrick Flynn; Petoud, Stephane; Rosi, Nathaniel L.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b04532

data_4126255
_publ_section_title
;
 Rare Earth pcu MOF Platform Based on RE4(\m3-OH)4(COO)62+ Clusters:
 Rational Design, Directed Synthesis, and Deliberate Tuning of Excitation
 Wavelengths.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b04532
_journal_year                    2017
_chemical_formula_moiety         '0.5(C96 H24 Gd16 N12 O96), 1(O)'
_chemical_formula_sum            'C48 H12 Gd8 N6 O49'
_chemical_formula_weight         2714.64
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-04-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.860(3)
_cell_length_b                   27.860(3)
_cell_length_c                   27.860(3)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    240
_cell_measurement_theta_max      65.230
_cell_measurement_theta_min      2.748
_cell_volume                     21624(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      240.01
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            'APEX II CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Prospector Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36398
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.184
_diffrn_reflns_theta_max         65.184
_diffrn_reflns_theta_min         2.747
_diffrn_source                   'IMuS micro-focus source'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    15.913
_exptl_absorpt_correction_T_max  0.207
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.834
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1518P)^2^+373.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2306
_refine_ls_wR_factor_ref         0.2550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                768
_reflns_number_total             991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b04532_si_002.cif
_cod_data_source_block           lty2277_0m
_cod_original_cell_volume        21623(7)
_cod_database_code               4126255
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.299
_shelx_estimated_absorpt_t_min   0.143
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: N1(0.125) H1A(0.125) H1B(0.125) O4S(0.16667)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_shelx_res_checksum              46220
_shelx_hkl_checksum              11877
_olex2_submission_special_instructions 'No special instructions were received'