Three new europium(III) methanetriacetate metal-organic frameworks: the influence of synthesis on the product topology
Cañadillas-Delgado, Laura; Fabelo, Óscar; Pasán, Jorge; Déniz, Mariadel; Martínez-Benito, Carla; Díaz-Gallifa, Pau; Martín, Tomás; Ruiz-Pérez, Catalina; Acta Crystallographica Section B 70 (2014) 19–27; doi:10.1107/S2052520613034550

data_2105773
_publ_section_title
;
 Three new europium(III) methanetriacetate metal-organic frameworks: the
 influence of synthesis on the product topology
;
_journal_coeditor_code           BI5013
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              19
_journal_page_last               27
_journal_paper_doi               10.1107/S2052520613034550
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C7 H13 Eu O9, 2(H2 O)'
_chemical_formula_sum            'C7 H17 Eu O11'
_chemical_formula_weight         429.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.994(17)
_cell_angle_beta                 73.002(16)
_cell_angle_gamma                68.172(15)
_cell_formula_units_Z            2
_cell_length_a                   8.0917(13)
_cell_length_b                   8.8680(12)
_cell_length_c                   10.115(2)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      4.00
_cell_volume                     643.1(2)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PARST95 (Nardelli, 1995) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'thick-slice \w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10427
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.929
_exptl_absorpt_correction_T_max  0.439
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Dwiggins (1975)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+0.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                2743
_reflns_number_total             2943
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        643.06(19)
_cod_database_code               2105773
_cod_database_fobs_code          2105773