Four series of lanthanide coordination polymers based on the tetrabromobenzene-1,4-dicarboxylate ligand: structural diversity and multifunctional properties
Jiajaroen, Suwadee; Dungkeaw, Winya; Kielar, Filip; Sukwattanasinitt, Mongkol; Sahasithiwat, Somboon; Zenno, Hikaru; Hayami, Shinya; Azam, Mohammad; Al-Resayes, Saud I; Chainok, Kittipong; Dalton Transactions  (2022) –; doi:10.1039/D2DT00007E

data_7710036
_publ_section_title
;
 Four series of lanthanide coordination polymers based on the
 tetrabromobenzene-1,4-dicarboxylate ligand: structural diversity and
 multifunctional properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00007E
_journal_year                    2022
_chemical_formula_moiety         'C20 H16 Br8 N2 Nd2 O18'
_chemical_formula_sum            'C20 H16 Br8 N2 Nd2 O18'
_chemical_formula_weight         1500.11
_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
_audit_creation_date             2022-02-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                77.419(4)
_cell_angle_beta                 72.879(4)
_cell_angle_gamma                68.729(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3427(12)
_cell_length_b                   12.6185(16)
_cell_length_c                   16.2191(18)
_cell_measurement_reflns_used    9401
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.649
_cell_volume                     1870.4(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296
_diffrn_detector                 'Bruker PHOTON 200 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            92694
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.649
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.363
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.2854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1547 before and 0.0829 after correction.
The Ratio of minimum to maximum transmission is 0.3827.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_description       plate
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.605
_refine_diff_density_min         -1.764
_refine_diff_density_rms         0.190
_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     467
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0457P)^2^+7.7831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7712
_reflns_number_total             9277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00007e2.cif
_cod_data_source_block           11nd_r
_cod_database_code               7710036
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.428
_shelx_estimated_absorpt_t_min   0.189
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 O18-H18
 0.85 with sigma of 0.01
 C13-H10
 1.91069 with sigma of 0.02
 Nd1-H10
 3.026644 with sigma of 0.02
 C14-H11
 1.891164 with sigma of 0.02
 Nd1-H11
 3.009963 with sigma of 0.02
 C19-H17
 1.888197 with sigma of 0.02
 Nd2-H17
 2.985151 with sigma of 0.02
 C20-H18
 1.895701 with sigma of 0.02
 Nd2-H18
 3.02219 with sigma of 0.02
3. Restrained planarity
 Br1, Br1_$4, Br2_$4, Br2, C1, C1_$4, C2_$4, C2, C3, C3_$4, C4_$4, C4
 with sigma of 0.1
 Br3, Br3_$5, Br4_$5, Br4, C5, C5_$5, C6_$5, C6, C7, C7_$5, C8_$5, C8
 with sigma of 0.1
 Br7, Br7_$6, Br8, Br8_$6, C15, C15_$6, C16_$6, C16, C17, C17_$6, C18_$6, C18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(Br2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(Br3) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(Br4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(Br7) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(Br8) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5. Rigid body (RIGU) restrains
 Br1, Br2, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br3, Br4, C6, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br7, Br8, C16, C17, C18
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
6.a Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              38248
_olex2_submission_special_instructions 'No special instructions were received'