Synthesis and Structure of K^+^[^i^PrN=C=P]^-^, a 1-Aza-3λ^3^-phospha-3-allenide
Becker, Gerd; Brombach, Heike; Horner, Stephen T.; Niecke, Edgar; Schwarz, Wolfgang; Streubel, Rainer; Würthwein, Ernst-Ulrich; Inorganic Chemistry 44 (2005) 3080–3086; doi:10.1021/ic048162+

data_1100936
_publ_contact_author
;
        Gerd Becker
        Institut fuer Anorganische Chemie
        Universitaet Stuttgart
        70569 Stuttgart
        Germany
;
_publ_contact_author_email       becker@iac.uni-stuttgart.de
_publ_contact_author_fax         '(+49 711) 685 4241'
_publ_contact_author_phone       '(+49 711) 685 4221'
_publ_section_title
;
 Synthesis and Structure of K^+^[^i^PrN\\db C\\db P]^-^,
 a 1-Aza-3\l^3^-phospha-3-allenide
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3080
_journal_page_last               3086
_journal_paper_doi               10.1021/ic048162+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C7 H16 N P Si'
_chemical_formula_weight         173.27
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.285(3)
_cell_length_b                   10.067(4)
_cell_length_c                   8.103(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     550.2(3)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Wyckoff-Scan
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3887
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 98
_diffrn_standards_interval_time  ?
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_crystal_size_rad          0.15
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                1555
_reflns_number_total             1689
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'PSI-SCAN' changed to
'psi-scan' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               1100936