A series of two-dimensional lanthanide coordination polymers: synthesis, structures, magnetism and selective luminescence detection for heavy metal ions and toxic solvents
Hao, Hongguo; Liu, Hongyan; Wang, Yuchen; Yuan, Suxian; Xu, Han; Zhang, Jingyue; Wang, Ying; Li, Dacheng; Sun, Junshan; Acta Crystallographica Section C 75 (2019) 221–230; doi:10.1107/S2053229618016972

data_2021467
_publ_section_title
;
 A series of two-dimensional lanthanide coordination polymers: synthesis,
 structures, magnetism and selective luminescence detection for heavy
 metal ions and toxic solvents
;
_journal_coeditor_code           LF3085
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              221
_journal_page_last               230
_journal_paper_doi               10.1107/S2053229618016972
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Gd2 (C16 H6 O8) (C2 H3 O2)2 (C4 H9 N O)2 (H2 O)2], C4 H9 N O'
_chemical_formula_moiety         'C28 H34 Gd2 N2 O16, C4 H9 N O'
_chemical_formula_sum            'C32 H43 Gd2 N3 O17'
_chemical_formula_weight         1043.12
_chemical_name_systematic
;Poly[[bis(\m-acetato)diaqua(\m~6~-biphenyl-3,3',5,5'-tetracarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)gadolinium(III)]
<i>N</i>,<i>N</i>-dimethylacetamide monosolvate]
;
_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   mixed
_audit_creation_method           SHELXL-2015/1
_cell_angle_alpha                90
_cell_angle_beta                 94.3180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3992(8)
_cell_length_b                   17.6714(15)
_cell_length_c                   11.2971(9)
_cell_measurement_reflns_used    2563
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.804
_cell_measurement_theta_min      2.460
_cell_volume                     1871.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_publication_material
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2015 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8560
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.930
_exptl_absorpt_coefficient_mu    3.581
_exptl_absorpt_correction_T_max  0.423
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       bloc
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     450
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+9.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1964
_reflns_number_gt                2109
_reflns_number_total             3193
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lf3085sup1.cif
_cod_data_source_block           150912a
_cod_database_code               2021467
_shelx_estimated_absorpt_t_min   0.423
_shelx_estimated_absorpt_t_max   0.480
_shelx_hkl_checksum              58284
_shelx_res_checksum              19210
_shelx_fab_checksum              52670
_cod_database_fobs_code 2021467