Diisopropyl Hydrazocarboxylate–Triphenylphosphine Oxide Adduct
Héroux, A.; Brisse, F.; Acta Crystallographica Section C 53 (1997) 1318–1320; doi:10.1107/S0108270197005489

data_2006451
_publ_section_title
;
 Diisopropyl Hydrazocarboxylate--Triphenylphosphine Oxide Adduct
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1318
_journal_page_last               1320
_journal_paper_doi               10.1107/S0108270197005489
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C8 H16 N2 O4 , C18 H15 O1 P1'
_chemical_formula_sum            'C26 H31 N2 O5 P'
_chemical_formula_weight         482.51
_chemical_name_common
;
triphenylphosphine oxide.di-isopropyl azodicarboxylate
;
_chemical_name_systematic
;
triphenylphosphine oxide . di-isopropyl azodicarboxylate adduct
;
_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                90.0
_cell_angle_beta                 98.337(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.903(3)
_cell_length_b                   14.911(4)
_cell_length_c                   19.778(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      20.00
_cell_volume                     2597.8(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54018
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18569
_diffrn_reflns_theta_max         69.90
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        'no decay, variation 2.0'
_diffrn_standards_interval_time  30
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       0.61(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   4.22
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4460
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          .047
_refine_ls_shift/esd_max         0.057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         .056
_reflns_number_observed          4460
_reflns_number_total             4921
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            bk1276.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 34 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2597.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H31 N2 O5 P1'
_cod_database_code               2006451