3D LnIII-MOFs: displaying slow magnetic relaxation and highly sensitive luminescence sensing of alkylamines
Huang, Hong; Gao, Wei; Zhang, Xiu-Mei; Zhou, Ai-Mei; Liu, Jie-Ping; CrystEngComm 21 (2019) 694–; doi:10.1039/C8CE01762J

data_7231843
_publ_section_title
;
 3D LnIII-MOFs: displaying slow magnetic relaxation and highly sensitive
 luminescence sensing of alkylamines
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              694
_journal_paper_doi               10.1039/C8CE01762J
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C39 H43 Dy2 N5 O24'
_chemical_formula_weight         1290.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-08 deposited with the CCDC.
2018-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0109(11)
_cell_length_b                   14.1322(12)
_cell_length_c                   28.639(3)
_cell_measurement_reflns_used    5978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.128
_cell_measurement_theta_min      2.845
_cell_volume                     4861.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  0.8589
_exptl_absorpt_correction_T_min  0.7655
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0850P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3040
_reflns_number_total             4263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01762j2.cif
_cod_data_source_block           s_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7231842--7231843.cif.'
_cod_original_cell_volume        4861.2(7)
_cod_database_code               7231843
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.787
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              44007
_shelx_fab_checksum              2068