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_4509859
_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         'F7 Ta, C2 H10 N2'
_chemical_formula_sum            'C2 H10 F7 N2 Ta'
_chemical_formula_weight         376.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2013-04-18T11:25:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.9183(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9102(3)
_cell_length_b                   7.5768(3)
_cell_length_c                   11.5940(4)
_cell_measurement_reflns_used    4511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.2173
_cell_measurement_theta_min      3.442
_cell_measurement_wavelength     0.71073
_cell_volume                     832.89(5)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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      0.115641E-1
_diffrn_orient_matrix_UB_12      -0.120711
_diffrn_orient_matrix_UB_13      -0.306935E-1
_diffrn_orient_matrix_UB_21      -0.339245E-1
_diffrn_orient_matrix_UB_22      -0.532084E-1
_diffrn_orient_matrix_UB_23      0.654571E-1
_diffrn_orient_matrix_UB_31      -0.99194E-1
_diffrn_orient_matrix_UB_32      0.412479E-2
_diffrn_orient_matrix_UB_33      -0.538601E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5853
_diffrn_reflns_theta_full        33.23
_diffrn_reflns_theta_max         33.23
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    13.269
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688.0
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.6587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0346
_refine_ls_wR_factor_ref         0.0351
_reflns_number_gt                1529
_reflns_number_total             1595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401710j_si_004.cif
_cod_data_source_block           rg28g_0m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4509859