Towards multifunctional lanthanide-based metal-organic frameworks
Gerard Tobin; Steve Comby; Nianyong Zhu; Rodolphe Clerac; Thorfinnur Gunnlaugsson; Wolfgang Schmitt; Chem.Commun. 51 (2015) 13313–; doi:10.1039/C5cc04928H

data_7117641
_publ_section_title
;
 Towards multifunctional lanthanide-based metal-organic frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              13313
_journal_paper_doi               10.1039/C5cc04928H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C36 H30 Ho N O11'
_chemical_formula_weight         817.54
_chemical_name_common            TCM-9
_chemical_name_systematic        'Holmium-BETB MOF'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           46
_space_group_name_Hall           'I 2 -2a'
_space_group_name_H-M_alt        'I m a 2'
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-05 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.403(6)
_cell_length_b                   34.255(9)
_cell_length_c                   8.023(2)
_cell_measurement_reflns_used    4565
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.0825
_cell_measurement_theta_min      2.9139
_cell_volume                     5882(3)
_computing_cell_refinement       Saint
_computing_data_collection       APEX
_computing_data_reduction        APEX
_computing_molecular_graphics    ortep
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Brucker APEX DUO'
_diffrn_measurement_method       oscillation
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1263
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            27706
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.073
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    2.820
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.923
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.909
_refine_diff_density_min         -3.048
_refine_diff_density_rms         0.292
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.507
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5370
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.658
_refine_ls_R_factor_all          0.2130
_refine_ls_R_factor_gt           0.1469
_refine_ls_shift/su_max          0.000
_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          0.3668
_refine_ls_wR_factor_ref         0.4213
_reflns_Friedel_coverage         0.855
_reflns_friedel_fraction_full    0.987
_reflns_friedel_fraction_max     0.988
_reflns_number_gt                3362
_reflns_number_total             5370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc04928h2.cif
_cod_data_source_block           shelx
_cod_database_code               7117641
_shelxl_version_number           2013-2
_shelx_res_checksum              83415
_shelx_hkl_checksum              46020