Metal‒organic framework assembled from erbium and a tetrapodal polyphosphonic acid organic linker
Mendes, Ricardo F.; Firmino, Ana D. G.; Tomé, João P. C.; Almeida Paz, Filipe A.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618007374

data_2021141
_publ_section_title
;
 Metal--organic framework assembled from erbium and a tetrapodal
 polyphosphonic acid organic linker
;
_journal_coeditor_code           LG3220
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618007374
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Er (C12 H11 O12 P4)], 2.5H2 O'
_chemical_formula_moiety         'C12 H11 O12 P4 Er, 2.5(H2 O)'
_chemical_formula_sum            'C12 H16 Er O14.5 P4'
_chemical_formula_weight         1366.77
_chemical_name_systematic
;
Poly[[\m~6~-pentahydrogen
[1,1'-biphenyl]-3,3',5,5'-tetrayltetrakis(phosphonato)]erbium(III)]
2.5-hydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'SSHELXL-2014/6, manual editing plus enCIFer'
_cell_angle_alpha                90
_cell_angle_beta                 115.261(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1557(11)
_cell_length_b                   23.753(3)
_cell_length_c                   10.3790(13)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.60
_cell_volume                     2041.3(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST '
_diffrn_measurement_method       '\w/\f scans'
_diffrn_radiation_monochromator  'Multi-layer X-ray mirror'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37649
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.343
_diffrn_reflns_theta_min         3.560
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.811
_refine_diff_density_min         -1.691
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+38.9895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                2799
_reflns_number_total             3726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3220sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H16 Er1 O14.5 P4'
_cod_database_code               2021141
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.956
_shelx_hkl_checksum              87513
_shelx_res_checksum              14938
_shelxl_version_number           2014/6
_cod_database_fobs_code 2021141