Anhydrous, Homoleptic Lanthanide Frameworks with the Pentafluoroethyltricyanoborate Anion.
Ribbeck, Tatjana; Zottnick, Sven H.; Kerpen, Christoph; Landmann, Johannes; Ignat'ev, Nikolai V.; Müller-Buschbaum, Klaus; Finze, Maik; Inorganic chemistry 56 (2017) 2278–2286; doi:10.1021/acs.inorgchem.6b02984

data_4345331
_publ_section_title
;
 Anhydrous, Homoleptic Lanthanide Frameworks with the
 Pentafluoroethyltricyanoborate Anion.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2278
_journal_page_last               2286
_journal_paper_doi               10.1021/acs.inorgchem.6b02984
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C15 H6 B3 Eu F15 N9 O3'
_chemical_formula_sum            'C15 H6 B3 Eu F15 N9 O3'
_chemical_formula_weight         829.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                79.437(3)
_cell_angle_beta                 84.777(3)
_cell_angle_gamma                80.451(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6951(12)
_cell_length_b                   10.7990(13)
_cell_length_c                   12.9833(15)
_cell_measurement_reflns_used    3542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.763
_cell_measurement_theta_min      2.2935
_cell_volume                     1450.8(3)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10094
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.084
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.260
_refine_diff_density_max         2.034
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0651P)^2^+0.4791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4835
_reflns_number_total             5695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02984_si_001.cif
_cod_data_source_block           EuC2F5BCN3H2O3
_cod_database_code               4345331
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.587
_shelx_res_checksum              45573
_shelx_hkl_checksum              65246