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_1565559
_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 Y2, C3 H7 N O'
_chemical_formula_sum            'C27 H25 N13 O13 Y2'
_chemical_formula_weight         917.42
_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   mixed
_cell_angle_alpha                99.982(4)
_cell_angle_beta                 104.865(4)
_cell_angle_gamma                108.471(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3799(8)
_cell_length_b                   11.3213(12)
_cell_length_c                   16.317(2)
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.361
_cell_measurement_theta_min      2.595
_cell_volume                     1688.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0609
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30303
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.427
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.506
_exptl_absorpt_correction_T_max  0.4908
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1095 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.8262. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6882
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+3.9961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5399
_reflns_number_total             6882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex1.cif
_cod_data_source_block           4_0m
_cod_original_cell_volume        1688.6(3)
_cod_database_code               1565559
_shelx_estimated_absorpt_t_max   0.678
_shelx_estimated_absorpt_t_min   0.541
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H4(0.019) H6(0.018) H7(0.023) H9(0.017) H2(0.023) H3(0.019)
 H6A(0.02) H7A(0.021) H10(0.02) H11(0.021) H14(0.022) H15(0.023) H18(0.019)
 H19(0.017) H22(0.023) H23(0.022) H25A(0.187) H25B(0.187) H25C(0.187)
 H26A(0.159) H26B(0.159) H26C(0.159) H27(0.088)
 Fixed X: H4(-0.179825) H6(-0.065166) H7(0.010804) H9(0.595707) H2(0.055613)
 H3(0.051314) H6A(-0.085569) H7A(-0.213958) H10(-0.308485) H11(-0.302921)
 H14(0.244899) H15(0.347414) H18(0.459707) H19(0.62773) H22(0.419629)
 H23(0.551205) H25A(0.633186) H25B(0.779109) H25C(0.636112) H26A(0.588338)
 H26B(0.625582) H26C(0.751701) H27(0.538672)
 Fixed Y: H4(1.296852) H6(0.782468) H7(0.926544) H9(0.575873) H2(1.20607)
 H3(1.271609) H6A(1.549816) H7A(1.591561) H10(1.045147) H11(0.96014)
 H14(1.032875) H15(0.886728) H18(0.767774) H19(0.750856) H22(0.384589)
 H23(0.267656) H25A(0.020129) H25B(-0.002793) H25C(-0.121499) H26A(-0.201885)
 H26B(-0.249735) H26C(-0.151423) H27(-0.02544)
 Fixed Z: H4(-0.0969) H6(-0.035199) H7(0.184334) H9(0.408617) H2(0.494931)
 H3(0.635537) H6A(0.173413) H7A(0.051668) H10(-0.00889) H11(-0.146261)
 H14(0.435509) H15(0.402725) H18(0.570755) H19(0.686275) H22(0.103381)
 H23(0.065961) H25A(0.400355) H25B(0.40537) H25C(0.394647) H26A(0.169416)
 H26B(0.256096) H26C(0.233298) H27(0.177545)
;
_olex2_submission_special_instructions 'No special instructions were received'