Two <i>C</i>~3~-symmetrical tris(<i>ortho</i>-substituted) tribenzylamines
Foces-Foces, C.; Llamas-Saiz, A.L.; Alajarín, M.; López-Lázaro, A.; Molina, P.; N-Methyl-N,N,N-tris[2-(triethoxyphosphoranylideneamino)benzyl] ammonium; Acta Crystallographica Section C 55 (1999) 373–377; doi:10.1107/S0108270198013857

data_2008217
_publ_section_title
;
 Two <i>C</i>~3~-symmetrical tris(<i>ortho</i>-substituted)
 tribenzylamines
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              373
_journal_page_last               377
_journal_paper_doi               10.1107/S0108270198013857
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C40 H66 N4 O9 P3 +. BF4 - '
_chemical_formula_sum            'C40 H66 B F4 N4 O9 P3'
_chemical_formula_weight         926.708
_chemical_melting_point          .499E-305
_chemical_name_systematic
'N-Methyl-N,N,N-tris[2-(triethoxyphosphoranylideneamino)benzyl] ammonium'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   18.1459(6)
_cell_length_b                   18.1459(6)
_cell_length_c                   12.2532(5)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    150
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     3494.1(2)
_computing_cell_refinement       'LSUCRE (Appleman, 1971)'
_computing_data_collection       'Philips PW1100 (Hornstra & Vossers, 1973)'
_computing_data_reduction        'xtal (Hall et al., 1992) DIFDAT SORTRF ADDREF'
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .008
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2886
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         65.12
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .50
_refine_diff_density_min         -.26
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       '4.8(6) x 10^2^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.518
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_obs          .042
_refine_ls_shift/su_max          .047
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          1298
_reflns_number_total             1307
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            bm1283.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Removing duplicate lines from the aniso value loop.

 Antanas Vaitkus,
 2018-05-24

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k/[(A+B
Fo)^2^(C+D(sin\q)/\l)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3494.1(3)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2008217