Synthesis, structure and magnetocaloric properties of a new two-dimensional gadolinium(III) coordination polymer based on azobenzene-2,2',3,3'-tetracarboxylic acid
Wei, Wen-Wen; Lu, Li-Ping; Feng, Si-Si; Zhu, Miao-Li; Englert, Ulli; Acta Crystallographica Section C 77 (2021) 591–598; doi:10.1107/S2053229621008871

data_2022451
_publ_section_title
;
 Synthesis, structure and magnetocaloric properties of a new
 two-dimensional gadolinium(III) coordination polymer based on
 azobenzene-2,2',3,3'-tetracarboxylic acid
;
_journal_coeditor_code           CU3174
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              591
_journal_page_last               598
_journal_paper_doi               10.1107/S2053229621008871
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Gd (C16 H7 N2 O8) (H2 O)2]'
_chemical_formula_moiety         'C16 H11 Gd N2 O10'
_chemical_formula_sum            'C16 H11 Gd N2 O10'
_chemical_formula_weight         548.52
_chemical_name_systematic
Poly[diaqua[\m~4~-1'-carboxy-3,3'-(diazene-1,2-diyl)dibenzene-1,2,2'-tricarboxylato]gadolinium(III)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 127.393(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.725(4)
_cell_length_b                   5.0236(9)
_cell_length_c                   17.274(3)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.97
_cell_volume                     1773.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2009)
;
_computing_publication_material
;
SHELXTL (Bruker, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6278
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_min         2.968
_exptl_absorpt_coefficient_mu    3.801
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       block
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0128
_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^)+(0.0155P)^2^+1.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                1508
_reflns_number_total             1568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3174sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022451.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2022451
_cod_database_fobs_code          2022451
_shelx_estimated_absorpt_t_min   0.517
_shelx_estimated_absorpt_t_max   0.599
_shelx_hkl_checksum              95128
_shelx_res_checksum              78624