Structural investigation of one- and three-dimensional lanthanide(III) coordination polymers based on functionalized terpyridine carboxylate and aromatic dicarboxylate ligands
Bai, Chao; Liu, Bin; Hu, Huai-Ming; Li, Jin-Dian; Wang, Xiaofang; Xue, Ganglin; Acta Crystallographica Section C 75 (2019) 422–432; doi:10.1107/S2053229619003437

data_2021543
_publ_section_title
;
 Structural investigation of one- and three-dimensional lanthanide(III)
 coordination polymers based on functionalized terpyridine carboxylate and
 aromatic dicarboxylate ligands
;
_journal_coeditor_code           QP3023
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              422
_journal_page_last               432
_journal_paper_doi               10.1107/S2053229619003437
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Gd2 (C8 H4 O4)2 (C22 H14 N3 O2)2]'
_chemical_formula_moiety         'C60 H36 Gd2 N6 O12'
_chemical_formula_sum            'C60 H36 Gd2 N6 O12'
_chemical_formula_weight         1347.45
_chemical_name_systematic
Poly[bis(\m~2~-benzene-1,3-dicarboxylato)bis[\m~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]digadolinium(III)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.1400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6397(8)
_cell_length_b                   21.2984(17)
_cell_length_c                   11.1255(9)
_cell_measurement_reflns_used    8587
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.50
_cell_volume                     2501.6(3)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12387
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         1.912
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            organge
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       block
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.451
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0179
_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^)+(0.0194P)^2^+1.3825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0433
_reflns_number_gt                4167
_reflns_number_total             4435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3023sup1.cif
_cod_data_source_block           nw2069_0m
_cod_depositor_comments
'Adding full bibliography for 2021540--2021549.cif.'
_cod_database_code               2021543
_cod_database_fobs_code          2021543
_shelx_hkl_checksum              89110
_shelx_res_checksum              18272