5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation and Characterization of New High Energy Compounds.
Haiges, Ralf; Christe, Karl O.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10166–10176; doi:10.1039/c5dt00291e

data_7034470
_publ_section_title
;
 5-(Fluorodinitromethyl)-2H-tetrazole and its tetrazolates - Preparation
 and Characterization of New High Energy Compounds.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10166
_journal_page_last               10176
_journal_paper_doi               10.1039/c5dt00291e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C24 H20 P, C2 F N6 O4'
_chemical_formula_sum            'C26 H20 F N6 O4 P'
_chemical_formula_weight         530.45
_chemical_name_common            '[TPP][FDNTz]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-01-18 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.585(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8077(14)
_cell_length_b                   7.1276(8)
_cell_length_c                   14.7721(18)
_cell_measurement_reflns_used    26729
_cell_measurement_temperature    101.(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      1.73
_cell_volume                     1237.3(3)
_computing_cell_refinement       'APEX2 v2014.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_publication_material  'SHELXTL XL 2014/6 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL XL 2014/6 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS)'
_diffrn_ambient_temperature      101.(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26729
_diffrn_reflns_theta_full        30.54
_diffrn_reflns_theta_max         30.54
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2014/4'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
;
Flack x determined using 2380 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7495
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0466P)^2^+0.2111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1005
_reflns_number_gt                5985
_reflns_number_total             7495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00291e2.cif
_cod_data_source_block           C26H20FN6O4P
_cod_depositor_comments
'Adding full bibliography for 7034468--7034474.cif.'
_cod_database_code               7034470
_shelx_res_checksum              80582