<i>N</i>-[Bis(dimethylamino)phosphinoyl]-2,2,2-trichloroacetamide
Amirkhanov, Oleksiy V.; Moroz, Olesia V.; Znovjyak, Kateryna O.; Trush, Elizaveta A.; Sliva, Tetyana Yu.; Acta Crystallographica Section E 66 (2010) o1102–; doi:10.1107/S1600536810013589

data_2225911
_publ_section_title
;
 <i>N</i>-[Bis(dimethylamino)phosphinoyl]-2,2,2-trichloroacetamide
;
_journal_coeditor_code           JH2144
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1102
_journal_paper_doi               10.1107/S1600536810013589
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C6 H13 Cl3 N3 O2 P'
_chemical_formula_moiety         'C6 H13 Cl3 N3 O2 P'
_chemical_formula_sum            'C6 H13 Cl3 N3 O2 P'
_chemical_formula_weight         296.51
_chemical_name_systematic
;
<i>N</i>-[Bis(dimethylamino)phosphinoyl]-2,2,2-trichloroacetamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.794(3)
_cell_length_b                   15.820(3)
_cell_length_c                   9.739(2)
_cell_measurement_reflns_used    35140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.06
_cell_measurement_theta_min      3.56
_cell_volume                     2433.4(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 (large Be window)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            35140
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.06
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8453
_exptl_absorpt_correction_T_min  0.6235
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Coppens et al. (1965)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         5631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+0.5268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                4869
_reflns_number_total             5631
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2144.cif
_cod_data_source_block           I
_cod_database_code               2225911
_cod_database_fobs_code          2225911