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_2021548
_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          '[Er (C8 H4 O4) (C22 H14 N3 O2)]'
_chemical_formula_moiety         'C30 H18 Er N3 O6'
_chemical_formula_sum            'C30 H18 Er N3 O6'
_chemical_formula_weight         683.73
_chemical_name_systematic
Poly[(\m~2~-benzene-1,4-dicarboxylato)[\m~2~-2-(2,2':6',2''-terpyridin-4'-yl)benzoato]erbium(III)]
_space_group_IT_number           15
_space_group_name_Hall           '-P 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8569(19)
_cell_length_b                   10.2084(8)
_cell_length_c                   20.1195(16)
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.35
_cell_volume                     5072.8(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12396
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+4.9684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                4026
_reflns_number_total             4473
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qp3023sup1.cif
_cod_data_source_block           nw2195_0m
_cod_depositor_comments
'Adding full bibliography for 2021540--2021549.cif.'
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               2021548
_cod_database_fobs_code          2021548