<i>N</i>-(2-Chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric triamide
Pourayoubi, Mehrdad; Saneei, Anahid; Acta Crystallographica Section E 67 (2011) o665–; doi:10.1107/S1600536811005435

data_2229356
_publ_section_title
;
 <i>N</i>-(2-Chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''-diisopropylphosphoric
 triamide
;
_journal_coeditor_code           DN2655
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o665
_journal_paper_doi               10.1107/S1600536811005435
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C8 H17 Cl F2 N3 O2 P'
_chemical_formula_moiety         'C8 H17 Cl F2 N3 O2 P'
_chemical_formula_sum            'C8 H17 Cl F2 N3 O2 P'
_chemical_formula_weight         291.67
_chemical_name_systematic
;
<i>N</i>-(2-Chloro-2,2-difluoroacetyl)-<i>N</i>',<i>N</i>''-
diisopropylphosphoric triamide
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.784(2)
_cell_angle_beta                 105.999(2)
_cell_angle_gamma                110.770(2)
_cell_formula_units_Z            2
_cell_length_a                   8.1993(7)
_cell_length_b                   9.6735(9)
_cell_length_c                   9.8331(9)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.26
_cell_volume                     669.18(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9089
_diffrn_reflns_theta_full        31.03
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prizm
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0527P)^2^+0.0127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3337
_reflns_number_total             4218
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2655.cif
_cod_data_source_block           I
_cod_original_cell_volume        669.18(10)
_cod_database_code               2229356
_cod_database_fobs_code          2229356