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_4345330
_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 B3 F15 La N9'
_chemical_formula_sum            'C15 B3 F15 La N9'
_chemical_formula_weight         762.58
_chemical_name_common            Lanthanum-pentafluoroethyltricyanoborate
_chemical_name_systematic
Tris(pentafluoroethyltri(cyano-\kC))borat-\kN-lanthanum
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.1624(19)
_cell_length_b                   13.1624(19)
_cell_length_c                   8.3592(17)
_cell_measurement_reflns_used    6275
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.071
_cell_measurement_theta_min      3.022
_cell_volume                     1254.2(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'rotating anode x-ray-tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0616 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.9128.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0307P)^2^+1.1433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1045
_reflns_number_total             1120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02984_si_002.cif
_cod_data_source_block           La_C2F5B_CN3_3
_cod_database_code               4345330
_shelxl_version_number           2014/7
_olex2_refinement_description
;
;