Specific Chemistry of the Anions: [TaOF5]2‒, [TaF6]−, and [TaF7]2‒
Lu, Hongcheng; Gautier, Romain; Donakowski, Martin D.; Fuoco, Lindsay; Liu, Zhengtang; Poeppelmeier, Kenneth R.; Crystal Growth & Design 14 (2014) 844–; doi:10.1021/cg401710j

data_4509858
_publ_section_title
;
 Specific Chemistry of the Anions: [TaOF5]2--, [TaF6]&#x2212;, and
 [TaF7]2--
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              844
_journal_paper_doi               10.1021/cg401710j
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'F5 O Ta, C10 H10 N2'
_chemical_formula_sum            'C10 H10 F5 N2 O Ta'
_chemical_formula_weight         450.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-12-18T22:36:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.8179(19)
_cell_angle_beta                 89.3805(17)
_cell_angle_gamma                85.8098(16)
_cell_formula_units_Z            6
_cell_length_a                   7.1842(3)
_cell_length_b                   13.2358(5)
_cell_length_c                   20.0804(8)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0349
_cell_measurement_theta_min      2.9557
_cell_measurement_wavelength     0.71069
_cell_volume                     1837.78(13)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.527136E-1
_diffrn_orient_matrix_UB_12      -0.656431E-1
_diffrn_orient_matrix_UB_13      -0.11128E-1
_diffrn_orient_matrix_UB_21      -0.187275E-1
_diffrn_orient_matrix_UB_22      0.34399E-1
_diffrn_orient_matrix_UB_23      -0.503362E-1
_diffrn_orient_matrix_UB_31      0.127872
_diffrn_orient_matrix_UB_32      0.25863E-1
_diffrn_orient_matrix_UB_33      -0.22976E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53620
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.05
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    9.028
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.206
_refine_ls_extinction_coef       0.00038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                7473
_reflns_number_total             10753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401710j_si_002.cif
_cod_data_source_block           rg28j_0m
_cod_original_cell_volume        1837.764(140)
_cod_database_code               4509858