Crystal structure of a mixed-ligand terbium(III) coordination polymer containing oxalate and formate ligands, having a three-dimensional fcu topology
Kittipong, Chainok; Khemthong, Phailyn; Kielar, Filip; Zhou, Yan; Acta Crystallographica Section E 72 (2016) 87–91; doi:10.1107/S205698901502397X

data_2241432
_publ_section_title
;
 Crystal structure of a mixed-ligand terbium(III) coordination polymer
 containing oxalate and formate ligands, having a three-dimensional fcu
 topology
;
_journal_coeditor_code           ZS2356
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              87
_journal_page_last               91
_journal_paper_doi               10.1107/S205698901502397X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Tb (C H O2) (C2 O4)]'
_chemical_formula_moiety         'C3 H O6 Tb'
_chemical_formula_sum            'C3 H O6 Tb'
_chemical_formula_weight         291.96
_chemical_name_systematic
;
Poly[(\m~3~-formato)(\m~4~-oxalato)terbium(III)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0138(3)
_cell_length_b                   10.6077(4)
_cell_length_c                   6.6021(2)
_cell_measurement_reflns_used    3952
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.274
_cell_measurement_theta_min      3.635
_cell_volume                     491.20(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graphite Double Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6517
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    14.357
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0147
_refine_ls_R_factor_gt           0.0119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0092P)^2^+0.8666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0241
_refine_ls_wR_factor_ref         0.0247
_reflns_number_gt                594
_reflns_number_total             638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2356sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241432.cif.

 Adding full bibliography for 2241432.cif.
;
_cod_database_code               2241432
_cod_database_fobs_code          2241432