Diammonium titanium pentafluoride, (NH~4~)~2~TiF~5~, containing Ti^3+^
Dadachov, Mike; Eriksson, Lars; Acta Crystallographica Section C 55 (1999) 1739–1741; doi:10.1107/S0108270199008689

data_2009185
_publ_section_title
;
 Diammonium titanium pentafluoride, (NH~4~)~2~TiF~5~, containing Ti^3+^
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1739
_journal_page_last               1741
_journal_paper_doi               10.1107/S0108270199008689
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(N H4)2 Ti F5'
_chemical_formula_sum            'F5 H8 N2 Ti'
_chemical_formula_weight         178.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'SHELXL97 (Sheldrick, 1997)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3618(14)
_cell_length_b                   7.5586(12)
_cell_length_c                   11.059(2)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      3.26
_cell_volume                     531.79(17)
_computing_cell_refinement       'CELL (Stoe, 1998)'
_computing_data_collection       'EXPOSE (Stoe, 1998)'
_computing_data_reduction        'INTEGRATE (Stoe, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.7525
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XRED; STOE, 1998)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.365
_refine_ls_extinction_coef       0.0132(17)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         555
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                244
_reflns_number_total             555
_reflns_threshold_expression     I>=2\s(I)
_cod_data_source_file            sk1262.cif
_cod_data_source_block           q2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        531.8(2)
_cod_database_code               2009185