Multiple intramolecular hydrogen bonds in 2,4-di-<i>tert</i>-butyl-6-[<i>N</i>-(2,6-diisopropylphenyl)-<i>P</i>,<i>P</i>-diphenylphosphorimidoyl]phenol
Lee, Jong-Dae; Suh, Il-Hwan; Kang, Sang Ook; Acta Crystallographica Section C 67 (2011) o151–o153; doi:10.1107/S0108270111009267

data_2018060
_publ_section_title
;
 Multiple intramolecular hydrogen bonds in
 2,4-di-<i>tert</i>-butyl-6-[<i>N</i>-(2,6-diisopropylphenyl)-<i>P</i>,<i>P</i>-diphenylphosphorimidoyl]phenol
;
_journal_coeditor_code           FN3077
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o151
_journal_page_last               o153
_journal_paper_doi               10.1107/S0108270111009267
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C38 H48 N O P'
_chemical_formula_moiety         'C38 H48 N O P'
_chemical_formula_sum            'C38 H48 N O P'
_chemical_formula_weight         565.74
_chemical_name_systematic
;
2,4-di-<i>tert</i>-butyl-6-[<i>N</i>-(2,6-diisopropylphenyl)-
<i>P</i>,<i>P</i>-diphenylphosphorimidoyl]phenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.658(3)
_cell_angle_beta                 76.925(3)
_cell_angle_gamma                89.380(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4999(15)
_cell_length_b                   11.9323(19)
_cell_length_c                   15.247(3)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.982
_cell_measurement_theta_min      2.201
_cell_volume                     1683.0(5)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22883
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.377
_refine_ls_extinction_coef       0.0084(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8349
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                4194
_reflns_number_total             8349
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2018060