Crystal structure of 2-azido-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine
Veinot, Alex J.; Blair, Amber D.; Masuda, Jason D.; Acta Crystallographica Section E 73 (2017) 905–907; doi:10.1107/S2056989017007642

data_2242214
_publ_section_title
;
 Crystal structure of
 2-azido-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine
;
_journal_coeditor_code           HB7680
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              905
_journal_page_last               907
_journal_paper_doi               10.1107/S2056989017007642
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C26 H38 N5 P'
_chemical_formula_moiety         'C26 H38 N5 P'
_chemical_formula_sum            'C26 H38 N5 P'
_chemical_formula_weight         451.58
_chemical_name_systematic
;
2-Azido-1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaphospholidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 105.948(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0148(12)
_cell_length_b                   17.343(2)
_cell_length_c                   15.6270(19)
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.18
_cell_volume                     2609.7(5)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.793
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+1.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4350
_reflns_number_total             5708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7680sup1.cif
_cod_data_source_block           I
_cod_database_code               2242214
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              8552
_shelx_res_checksum              81716
_cod_database_fobs_code 2242214