<i>N</i>-<i>tert</i>-Butyl-<i>N</i>-(1-dibenzylphosphono-2,2-dimethylpropyl)nitroxide
Grimaldi, Sandra; Siri, Didier; Finet, Jean-Pierre; Tordo, Paul; Acta Crystallographica Section C 54 (1998) 1712–1714; doi:10.1107/S0108270198005216

data_2007826
_publ_section_title
<i>N</i>-<i>tert</i>-Butyl-<i>N</i>-(1-dibenzylphosphono-2,2-dimethylpropyl)nitroxide
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1712
_journal_page_last               1714
_journal_paper_doi               10.1107/S0108270198005216
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C23 H33 N1 O4 P1'
_chemical_formula_sum            'C23 H33 N O4 P'
_chemical_formula_weight         418.50
_chemical_name_systematic        ' ?'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                97.75(2)
_cell_angle_beta                 93.72(4)
_cell_angle_gamma                98.87(4)
_cell_formula_units_Z            2
_cell_length_a                   6.027(3)
_cell_length_b                   8.608(2)
_cell_length_c                   22.935(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1160.4(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'BEGIN in SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF VAX in MolEN (Fair, 1990)'
_computing_structure_refinement  'LSFM in SDP-Plus'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3721
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.96
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_meas      1.21(2)
_exptl_crystal_density_method    ' flotation in benzene/chloroform'
_exptl_crystal_description       prism
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.2667
_refine_diff_density_min         -0.2482
_refine_ls_extinction_coef       0.61E-6
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    'H atoms included but not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.126
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          2491
_reflns_number_total             3620
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            gs1002.cif
_cod_data_source_block           gs1002
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4Fo^2^/[\s^2^(Fo^2^) +
0.0016Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1160.0(10)
_cod_original_formula_sum        'C23 H33 N1 O4 P1'
_cod_database_code               2007826