Bis(2-azidoethyl) [(3-methylphenyl)(<i>p</i>-toluenesulfonamido)methyl]phosphonate
Zhang, Jin-nan; Ye, Ling; Xi, Hong-wei; Li, Qi; Acta Crystallographica Section C 55 (1999) IUC9900157–; doi:10.1107/S0108270199098224

data_2009319
_publ_section_title
;
 Bis(2-azidoethyl)
 [(3-methylphenyl)(<i>p</i>-toluenesulfonamido)methyl]phosphonate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900157
_journal_paper_doi               10.1107/S0108270199098224
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C18 H21 N8 O7 P S'
_chemical_formula_weight         524.46
_chemical_name_systematic
; O,O-two(\b-trinitrideethyl)-\a-p-toluenesulfonamido-\a-m-
nitrobenzalphospite
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.477(4)
_cell_length_b                   17.178(3)
_cell_length_c                   15.262(3)
_cell_measurement_reflns_used    '36 still frames'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     4877.1(18)
_computing_cell_refinement       'MAC Denzo'
_computing_data_collection       'MAC Xdit'
_computing_data_reduction        'MAC Denzo'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'MAC DIP2030K Imaging Plate'
_diffrn_measurement_method       'imaging plate'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8382
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.346
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.027
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.6724P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.232
_refine_ls_wR_factor_obs         0.161
_reflns_number_observed          5942
_reflns_number_total             8382
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            qb0129.cif
_cod_data_source_block           ZHANG1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.6724P] 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^)+(0.0791P)^2^+0.6724P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4877.1(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009319