Two 3D Isostructural Ln(III)-MOFs: Displaying the Slow Magnetic Relaxation and Luminescence Properties in Detection of Nitrobenzene and Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
Gao, Rui-Cheng; Guo, Fu-Sheng; Bai, Nan-Nan; Wu, Yun-Long; Yang, Fan; Liang, Ji-Ye; Li, Zhen-Jing; Wang, Yao-Yu; Inorganic chemistry 55 (2016) 11323–11330; doi:10.1021/acs.inorgchem.6b01899

data_4349090
_publ_section_title
;
 Two 3D Isostructural Ln(III)-MOFs: Displaying the Slow Magnetic
 Relaxation and Luminescence Properties in Detection of Nitrobenzene and
 Cr<sub>2</sub>O<sub>7</sub><sup>2</sup>.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11323
_journal_page_last               11330
_journal_paper_doi               10.1021/acs.inorgchem.6b01899
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C15 H12 Dy N O11'
_chemical_formula_sum            'C15 H12 Dy N O11'
_chemical_formula_weight         544.76
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7243(14)
_cell_length_b                   13.2940(15)
_cell_length_c                   28.598(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.63
_cell_volume                     4837.5(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_number            4756
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.142
_exptl_absorpt_coefficient_mu    3.135
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_platon_squeeze_details
;
;
_refine_diff_density_max         3.884
_refine_diff_density_min         -6.327
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0616
_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^)+143.3672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4355
_reflns_number_total             4756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01899_si_002.cif
_cod_data_source_block           dy-sr
_cod_database_code               4349090
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O3W) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13)
;
_shelx_res_checksum              26237
_shelx_hkl_checksum              39890
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'