#------------------------------------------------------------------------------
#$Date: 2021-12-06 12:40:48 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565562.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1565562
loop_
_publ_author_name
'Zhu, Liwei'
'Liu, Ning'
'Jiang, Xiaohui'
'Yu, Liangmin'
'Li, Xia'
_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         'C12 H9 La N6 O6'
_chemical_formula_sum            'C12 H9 La N6 O6'
_chemical_formula_weight         472.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 105.5880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5663(6)
_cell_length_b                   13.0743(5)
_cell_length_c                   14.1771(5)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.391
_cell_measurement_theta_min      2.983
_cell_volume                     3136.3(2)
_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)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1068
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17073
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.983
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.2028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0650 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.7794. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0272
_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/[σ²(Fo²)+(0.0294P)²+7.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3058
_reflns_number_total             3175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex4.cif
_cod_data_source_block           22019448_01m
_cod_database_code               1565562
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.732
_shelx_estimated_absorpt_t_min   0.544
_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:
 N1(H1), N4(H4), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.83565(2) 0.74244(2) 0.40379(2) 0.00600(9) Uani 1 1 d . . . . .
O1 O 0.71172(11) 0.79782(15) 0.29881(14) 0.0129(4) Uani 1 1 d . . . . .
O2 O 0.47194(11) 0.69774(16) -0.00777(15) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.78748(11) 0.84602(15) 0.51948(14) 0.0135(4) Uani 1 1 d . . . . .
O4 O 0.86600(12) 1.09737(15) 0.82651(15) 0.0166(4) Uani 1 1 d . . . . .
O5 O 0.87395(12) 0.68594(16) 0.26346(15) 0.0164(4) Uani 1 1 d . . . . .
O6 O 0.90313(11) 0.39666(15) 0.00972(15) 0.0144(4) Uani 1 1 d . . . . .
N1 N 0.52348(18) 0.74996(17) 0.1488(2) 0.0166(7) Uani 1 1 d . . . . .
H1 H 0.474692 0.755608 0.153440 0.020 Uiso 1 1 calc R . . . .
N2 N 0.58166(15) 0.7758(2) 0.2306(2) 0.0165(5) Uani 1 1 d . . . . .
N3 N 0.76092(13) 0.92353(18) 0.64658(17) 0.0115(5) Uani 1 1 d . . . . .
N4 N 0.78275(14) 0.98909(18) 0.72356(17) 0.0129(5) Uani 1 1 d . . . . .
H4 H 0.750273 0.994459 0.760980 0.015 Uiso 1 1 calc R . . . .
N5 N 0.85088(14) 0.4628(2) 0.12541(19) 0.0149(5) Uani 1 1 d . . . . .
H5 H 0.826(2) 0.398(3) 0.131(3) 0.026(10) Uiso 1 1 d . . . . .
N6 N 0.84045(14) 0.53257(19) 0.19158(19) 0.0160(5) Uani 1 1 d . . . . .
C1 C 0.53150(17) 0.7169(2) 0.0620(2) 0.0139(6) Uani 1 1 d . . . . .
C2 C 0.61224(17) 0.7059(3) 0.0584(2) 0.0186(6) Uani 1 1 d . . . . .
H2 H 0.623364 0.680116 0.000878 0.022 Uiso 1 1 calc R . . . .
C3 C 0.6719(2) 0.7318(3) 0.1360(3) 0.0176(7) Uani 1 1 d . . . . .
H3 H 0.724968 0.725348 0.132757 0.021 Uiso 1 1 calc R . . . .
C4 C 0.65560(18) 0.7698(2) 0.2249(2) 0.0123(6) Uani 1 1 d . . . . .
C5 C 0.80743(16) 0.9140(2) 0.5883(2) 0.0108(5) Uani 1 1 d . . . . .
C6 C 0.87619(17) 0.9790(2) 0.6018(2) 0.0164(6) Uani 1 1 d . . . . .
H6 H 0.907411 0.976457 0.556595 0.020 Uiso 1 1 calc R . . . .
C7 C 0.89555(16) 1.0426(2) 0.6785(2) 0.0160(6) Uani 1 1 d . . . . .
H7 H 0.940466 1.085681 0.687093 0.019 Uiso 1 1 calc R . . . .
C8 C 0.84870(16) 1.0468(2) 0.7488(2) 0.0126(6) Uani 1 1 d . . . . .
C9 C 0.88168(16) 0.6188(2) 0.2013(2) 0.0124(6) Uani 1 1 d . . . . .
C10 C 0.93498(17) 0.6348(2) 0.1404(2) 0.0147(6) Uani 1 1 d . . . . .
H10 H 0.965358 0.695799 0.147330 0.018 Uiso 1 1 calc R . . . .
C11 C 0.94196(16) 0.5642(2) 0.0742(2) 0.0148(6) Uani 1 1 d . . . . .
H11 H 0.975723 0.576452 0.033103 0.018 Uiso 1 1 calc R . . . .
C12 C 0.89812(15) 0.4702(2) 0.0658(2) 0.0109(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 La1 O2 143.29(7) . 8_566
O1 La1 O3 73.12(6) . 7_666
O1 La1 O3 80.15(7) . .
O1 La1 O4 74.83(7) . 6_575
O1 La1 O6 144.48(7) . 6_566
O1 La1 N3 71.36(7) . 7_666
O2 La1 O3 129.96(6) 8_566 7_666
O2 La1 N3 145.17(7) 8_566 7_666
O3 La1 O2 87.02(7) . 8_566
O3 La1 O3 62.84(7) . 7_666
O3 La1 O4 89.02(7) . 6_575
O3 La1 O6 101.38(7) . 6_566
O3 La1 N3 108.24(7) . 7_666
O4 La1 O2 70.68(7) 6_575 8_566
O4 La1 O3 140.21(6) 6_575 7_666
O4 La1 N3 138.26(7) 6_575 7_666
O5 La1 O1 89.33(7) . .
O5 La1 O2 93.91(7) . 8_566
O5 La1 O3 126.45(6) . 7_666
O5 La1 O3 163.25(7) . .
O5 La1 O4 75.59(7) . 6_575
O5 La1 O6 94.76(7) . 6_566
O5 La1 N3 80.22(7) . 7_666
O6 La1 O2 71.70(7) 6_566 8_566
O6 La1 O3 76.22(6) 6_566 7_666
O6 La1 O4 140.26(6) 6_566 6_575
O6 La1 N3 74.61(7) 6_566 7_666
N3 La1 O3 46.32(6) 7_666 7_666
C4 O1 La1 142.28(19) . .
C1 O2 La1 144.21(19) . 8_465
La1 O3 La1 117.16(7) . 7_666
C5 O3 La1 144.26(17) . .
C5 O3 La1 93.96(15) . 7_666
C8 O4 La1 143.48(18) . 6_576
C9 O5 La1 153.64(19) . .
C12 O6 La1 147.62(17) . 6_565
N2 N1 H1 116.0 . .
C1 N1 H1 116.0 . .
C1 N1 N2 128.1(3) . .
C4 N2 N1 117.2(3) . .
N4 N3 La1 137.14(17) . 7_666
C5 N3 La1 101.99(17) . 7_666
C5 N3 N4 118.4(2) . .
N3 N4 H4 116.5 . .
C8 N4 N3 127.1(2) . .
C8 N4 H4 116.5 . .
N6 N5 H5 113(2) . .
C12 N5 H5 119(2) . .
C12 N5 N6 127.6(3) . .
C9 N6 N5 118.2(2) . .
O2 C1 N1 120.9(3) . .
O2 C1 C2 124.8(3) . .
N1 C1 C2 114.2(3) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.3(3) . .
C3 C2 H2 119.9 . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.3(3) . .
C4 C3 H3 119.8 . .
O1 C4 N2 119.0(3) . .
O1 C4 C3 121.2(3) . .
N2 C4 C3 119.8(3) . .
O3 C5 N3 116.7(2) . .
O3 C5 C6 123.4(3) . .
N3 C5 C6 119.9(3) . .
C5 C6 H6 120.2 . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C6 C7 H7 119.6 . .
C6 C7 C8 120.8(3) . .
C8 C7 H7 119.6 . .
O4 C8 N4 121.2(3) . .
O4 C8 C7 125.1(3) . .
N4 C8 C7 113.7(2) . .
O5 C9 N6 120.0(3) . .
O5 C9 C10 121.2(3) . .
N6 C9 C10 118.8(3) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.8(3) . .
C11 C10 H10 119.6 . .
C10 C11 H11 120.1 . .
C10 C11 C12 119.8(3) . .
C12 C11 H11 120.1 . .
O6 C12 N5 120.1(2) . .
O6 C12 C11 125.1(3) . .
N5 C12 C11 114.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O1 2.3954(18) .
La1 O2 2.5104(19) 8_566
La1 O3 2.9092(19) 7_666
La1 O3 2.4467(19) .
La1 O4 2.487(2) 6_575
La1 O5 2.3824(19) .
La1 O6 2.4516(19) 6_566
La1 N3 2.729(2) 7_666
O1 C4 1.284(4) .
O2 C1 1.257(4) .
O3 C5 1.296(3) .
O4 C8 1.251(3) .
O5 C9 1.276(3) .
O6 C12 1.266(3) .
N1 H1 0.8800 .
N1 N2 1.366(4) .
N1 C1 1.347(4) .
N2 C4 1.325(4) .
N3 N4 1.359(3) .
N3 C5 1.315(4) .
N4 H4 0.8800 .
N4 C8 1.348(4) .
N5 H5 0.96(4) .
N5 N6 1.356(4) .
N5 C12 1.338(4) .
N6 C9 1.327(4) .
C1 C2 1.440(4) .
C2 H2 0.9500 .
C2 C3 1.343(5) .
C3 H3 0.9500 .
C3 C4 1.453(5) .
C5 C6 1.447(4) .
C6 H6 0.9500 .
C6 C7 1.338(4) .
C7 H7 0.9500 .
C7 C8 1.454(4) .
C9 C10 1.449(4) .
C10 H10 0.9500 .
C10 C11 1.345(4) .
C11 H11 0.9500 .
C11 C12 1.438(4) .
