Crystal structure of tert-butylammonium trifluoroacetyl-N-(tert-butylamino) dioxophosphate acetonitrile solvate hydrate (1:0.333:0.333), (C~4~H~9~NH~3~) [(F~3~C~2~ONH)(C~4~H~9~NH)PO~2~)] · 0.333CH~3~CN · 0.333H~2~O
K. Gholivand; M. Pourayoubi; Z. Shariatinia; S. Molani; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 387–389; doi:

data_8101800
_publ_section_title
;
Crystal structure of tert-butylammonium trifluoroacetyl-N-(tert-butylamino)
dioxophosphate acetonitrile solvate hydrate (1:0.333:0.333), (C~4~H~9~NH~3~)
[(F~3~C~2~ONH)(C~4~H~9~NH)PO~2~)] &#x00B7; 0.333CH~3~CN &#x00B7; 0.333H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              387
_journal_page_last               389
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety
'C6 H11 F3 N2 O3 P 1-, C4 H12 N 1+, 0.33(H2 O), 0.33(C2 H3 N)'
_chemical_formula_structural
;
(C4H9NH3)[(F3CONH)(C4H9NH)PO2)] &#x00B7; 0.333 CH3CN &#x00B7; 0.333 H2O
;
_chemical_formula_sum            'C10.67 H24.67 F3 N3.33 O3.33 P'
_chemical_formula_weight         340.97
_chemical_name_systematic
; 
tert-butylammonium trifluoroacetyl-N-(tert-butylamino)dioxophosphate 
acetronitrile solvate hydrate (1 : 0.333 : 0.333)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.120(5)
_cell_angle_beta                 86.867(5)
_cell_angle_gamma                78.073(5)
_cell_formula_units_Z            6
_cell_length_a                   10.523(3)
_cell_length_b                   16.082(5)
_cell_length_c                   17.382(5)
_cell_measurement_reflns_used    4792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.2
_cell_volume                     2609.2(13)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21211
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         10129
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0624
_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^)+(0.0540P)^2^+1.5700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                5713
_reflns_number_total             10129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1559.cff
_cod_data_source_block           cftm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom and difmap' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2609.3(13)
_cod_database_code               8101800