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.; Acta Crystallographica Section C 55 (1999) 373–377; doi:10.1107/S0108270198013857

data_2008216
_publ_section_title
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 Two <i>C</i>~3~-symmetrical tris(<i>ortho</i>-substituted)
 tribenzylamines
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_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         'C21 H24 N4'
_chemical_formula_sum            'C21 H24 N4'
_chemical_formula_weight         332.447
_chemical_melting_point          .559E-305
_chemical_name_systematic        Tris(2-aminobenzyl)amine
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.4793(2)
_cell_length_b                   22.5318(10)
_cell_length_c                   9.7774(3)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     1868.01(11)
_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      293
_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  .000
_diffrn_reflns_av_sigmaI/netI    .000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1792
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         67.46
_diffrn_reflns_theta_min         3.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .14
_refine_diff_density_min         -.12
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_coef       140(7)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   .901
_refine_ls_goodness_of_fit_ref   .891
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1736
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .030
_refine_ls_R_factor_obs          .029
_refine_ls_shift/su_max          .0001
_refine_ls_shift/su_mean         .0000
_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         .031
_refine_ls_wR_factor_obs         .030
_reflns_number_observed          1736
_reflns_number_total             1792
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            bm1283.cif
_cod_data_source_block           I
_cod_depositor_comments
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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 
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_cod_database_code               2008216