Triphenylphosphoranylideneammonium azide, [Ph~3~P=NH~2~][N~3~]
Clegg, William; Christine Bleasdale; Acta Crystallographica Section C 50 (1994) 740–742; doi:10.1107/S0108270193011096

data_2009694
_publ_section_title
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 Triphenylphosphoranylideneammonium azide, [Ph~3~P=NH~2~][N~3~]
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              740
_journal_page_last               742
_journal_paper_doi               10.1107/S0108270193011096
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H17 N4 P'
_chemical_formula_weight         320.33
_chemical_name_systematic
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  triphenylphosphoranylideneammonium Azide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6499(4)
_cell_length_b                   11.7953(5)
_cell_length_c                   13.3206(8)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.28
_cell_measurement_theta_min      10.57
_cell_volume                     1673.32(14)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93; local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'\w/\q scans with on-line profile fitting (Clegg, 1981)'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3717
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .157
_refine_diff_density_min         -.140
_refine_ls_abs_structure_details 'Flack (1983). Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(14)
_refine_ls_extinction_coef       0.0049(12)
_refine_ls_extinction_method     'SHELXL (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0322P)^2^ + 0.5774P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1085
_refine_ls_wR_factor_obs         0.0938
_reflns_number_observed          2467
_reflns_number_total             2937
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ha1080.cif
_cod_data_source_block           cb1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0322P)^2^ + 0.5774P] where P = (Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0322P)^2^ +
0.5774P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2009694