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_4509857
_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         'C10 H10 N3, F6 Ta'
_chemical_formula_sum            'C10 H10 F6 N3 Ta'
_chemical_formula_weight         467.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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             2013-09-19T16:02:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.7172(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9303(3)
_cell_length_b                   17.7866(6)
_cell_length_c                   7.9821(3)
_cell_measurement_reflns_used    9268
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.3331
_cell_measurement_theta_min      2.5662
_cell_measurement_wavelength     0.71069
_cell_volume                     1259.17(8)
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_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      0.705983E-1
_diffrn_orient_matrix_UB_12      -0.360202E-1
_diffrn_orient_matrix_UB_13      -0.514818E-1
_diffrn_orient_matrix_UB_21      -0.730706E-1
_diffrn_orient_matrix_UB_22      0.850132E-2
_diffrn_orient_matrix_UB_23      -0.973343E-1
_diffrn_orient_matrix_UB_31      0.747632E-1
_diffrn_orient_matrix_UB_32      0.423225E-1
_diffrn_orient_matrix_UB_33      -0.24264E-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  0.0239
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17989
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.796
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS - Bruker/Siemens area detector absorption and other corrections - V2.03
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.193
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0018P)^2^+3.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                2345
_reflns_number_total             2467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401710j_si_003.cif
_cod_data_source_block           mo_hl34_8_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4509857