A three-dimensional gadolinium organic framework based on a pyridinedicarboxylic acid organic linker with a paddle-wheel-type network structure
Tiwari, Ranjay K.; Saini, Mukesh Kumar; Behera, Jogendra N.; Hussain, Firasat; Acta Crystallographica Section C 78 (2022) –; doi:10.1107/S2053229622000419

data_2022531
_publ_section_title
;
 A three-dimensional gadolinium organic framework based on a
 pyridinedicarboxylic acid organic linker with a paddle-wheel-type network
 structure
;
_journal_coeditor_code           DG3024
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229622000419
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '(C2 H7 N) [Gd (C7 H3 N1 O4)2]'
_chemical_formula_moiety         'C2 H7 N +, C14 H6 Gd N2 O8 -'
_chemical_formula_sum            'C16 H13 Gd N3 O8'
_chemical_formula_weight         532.54
_chemical_name_systematic
;
Poly[dimethylazanium [bis(\m-pyridine-2,5-dicarboxylato)gadolinium(III)]]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2018)
;
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CrysAlis PRO (Rigaku OD, 2018)
;
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CrysAlis PRO (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009),
DIAMOND (Pennington, 1999) and ORTEP-3 for Windows
(Farrugia, 2012)
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_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>, 2009)
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SHELXL (Sheldrick, 2015b)
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SHELXT (Sheldrick, 2015a)
;
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_diffrn_measured_fraction_theta_max 0.7831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with a Pilatus 200K detector'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
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_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2018)
;
_exptl_crystal_colour            'clear light colourless'
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_exptl_crystal_size_min          0.19
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_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
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_refine_ls_number_reflns         2173
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_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+40.8363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0437
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                2015
_reflns_number_total             2173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dg3024sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2022531
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.588
_shelx_hkl_checksum              62198
_shelx_res_checksum              78087
_shelx_fab_checksum              18797
_cod_database_fobs_code 2022531