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_1565561
_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 N12 O12 Yb2'
_chemical_formula_sum            'C24 H18 N12 O12 Yb2'
_chemical_formula_weight         1012.58
_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                100.086(2)
_cell_angle_beta                 104.773(2)
_cell_angle_gamma                107.153(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4337(8)
_cell_length_b                   11.3682(9)
_cell_length_c                   16.2663(13)
_cell_measurement_reflns_used    5922
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      2.16
_cell_volume                     1715.9(2)
_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 0.983
_diffrn_measured_fraction_theta_max 0.984
_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     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_number            6289
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.345
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_T_max  0.020611
_exptl_absorpt_correction_T_min  0.003871
_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 25924 reflections, Rint = 0.0766
 (14270 with I > 3sig(I), Rint = 0.0694)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_platon_squeeze_details          TITL
_refine_diff_density_max         2.795
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1913P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2518
_refine_ls_wR_factor_ref         0.2672
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5035
_reflns_number_total             6289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex3.cif
_cod_data_source_block           mo_20181113-a_0m_4_sq_s
_cod_database_code               1565561
_shelx_estimated_absorpt_t_max   0.438
_shelx_estimated_absorpt_t_min   0.272
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00A(H00A), N00H(H00H), N00K(H00K), N00L(H00L), C00M(H00M), N00N(H00N),
 N00U(H00U), C00Y(H00Y), C012(H012), C013(H013), C014(H014), C015(H015),
 C017(H017), C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01E(H01E)
;
_olex2_submission_special_instructions 'No special instructions were received'