A new family of lanthanide coordination polymers based on 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis, crystal structures and magnetic and luminescence properties
Yang, Dong-Dong; Lu, Li-Ping; Zhu, Miao-Li; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620009547

data_2022194
_publ_section_title
;
 A new family of lanthanide coordination polymers based on
 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis,
 crystal structures and magnetic and luminescence properties
;
_journal_coeditor_code           UK3197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620009547
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Gd (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 Gd N2 O10'
_chemical_formula_sum            'C27 H25 Gd N2 O10'
_chemical_formula_weight         694.74
_chemical_name_systematic
Poly[{\m~5~-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-\k^6^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^:<i>O</i>^5^:<i>O</i>^5'^}bis(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)gadolinium(III)]
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.12(3)
_cell_angle_beta                 103.89(3)
_cell_angle_gamma                101.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.722(2)
_cell_length_b                   10.870(2)
_cell_length_c                   12.949(3)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.37
_cell_volume                     1393.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16278
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.680
_refine_diff_density_min         -1.254
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0167P)^2^+3.5767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                4161
_reflns_number_total             4926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP6-Gd
_cod_original_cell_volume        1393.4(5)
_cod_database_code               2022194
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.628
_shelx_hkl_checksum              14562
_shelx_res_checksum              20462
_cod_database_fobs_code 2022194