Four novel 3D RE-MOFs based on maleic hydrazide: Syntheses, structural diversity, efficient electromagnetic wave absorption and antibacterial activity properties
Zhu, Liwei; Liu, Ning; Jiang, Xiaohui; Yu, Liangmin; Li, Xia; Inorganica Chimica Acta 501 (2020) 119291–; doi:10.1016/j.ica.2019.119291

data_1565560
_publ_section_title
;
 Four novel 3D RE-MOFs based on maleic hydrazide: Syntheses, structural
 diversity, efficient electromagnetic wave absorption and antibacterial
 activity properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119291
_journal_paper_doi               10.1016/j.ica.2019.119291
_journal_volume                  501
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 Er2 N12 O12'
_chemical_formula_sum            'C24 H18 Er2 N12 O12'
_chemical_formula_weight         1001.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                100.210(4)
_cell_angle_beta                 104.428(4)
_cell_angle_gamma                106.832(5)
_cell_formula_units_Z            2
_cell_length_a                   10.366(2)
_cell_length_b                   11.333(2)
_cell_length_c                   16.169(3)
_cell_measurement_reflns_used    3598
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.65
_cell_volume                     1695.9(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      220.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_number            5945
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.350
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.990
_exptl_absorpt_correction_T_max  0.046217
_exptl_absorpt_correction_T_min  0.018693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 24218 reflections, Rint = 0.0697
 (10056 with I > 3sig(I), Rint = 0.0607)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details          TITL
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.273
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     393
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0548
_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^)+(0.1006P)^2^+6.1011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex2.cif
_cod_data_source_block           mo_20181113-b_0m_4_sq_s
_cod_original_cell_volume        1695.9(6)
_cod_database_code               1565560
_shelx_estimated_absorpt_t_max   0.586
_shelx_estimated_absorpt_t_min   0.368
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 N7(H7), N4(H4), N10(H10), N5(H5), N1(H1), N11(H11), C7(H7A), C10(H10A),
 C15(H15), C23(H23), C14(H14), C19(H19), C18(H18), C2(H2), C22(H22), C11(H11A),
 C3(H3), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'