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_2022191
_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          '[Nd (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 N2 Nd O10'
_chemical_formula_sum            'C27 H25 N2 Nd O10'
_chemical_formula_weight         681.73
_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>)neodymium(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                102.564(3)
_cell_angle_beta                 101.643(3)
_cell_angle_gamma                100.661(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8669(14)
_cell_length_b                   11.1173(14)
_cell_length_c                   12.4442(15)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.92
_cell_volume                     1395.4(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0811
_diffrn_reflns_av_unetI/netI     0.0910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22113
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.602
_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     365
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+1.4693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3887
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP3-Nd
_cod_database_code               2022191
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.724
_shelx_hkl_checksum              76351
_shelx_res_checksum              31938
_cod_database_fobs_code 2022191