Crystal structure of <i>N</i>,<i>N</i>'-bis(diisopropylphosphanyl)-4-methylpyridine-2,6-diamine
Stöger, Berthold; Weil, Matthias; Bichler, Bernhard; Eder, Wolfgang; Kirchner, Karl; Acta Crystallographica Section E 70 (2014) o889–o890; doi:10.1107/S1600536814010976

data_2239860
_publ_section_title
;
 Crystal structure of
 <i>N</i>,<i>N</i>'-bis(diisopropylphosphanyl)-4-methylpyridine-2,6-diamine
;
_journal_coeditor_code           SU0004
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o889
_journal_page_last               o890
_journal_paper_doi               10.1107/S1600536814010976
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H35 N3 P2'
_chemical_formula_moiety         'C18 H35 N3 P2'
_chemical_formula_sum            'C18 H35 N3 P2'
_chemical_formula_weight         355.4
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(diisopropylphosphanyl)-4-methylpyridine-2,6-diamine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   none
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3394(12)
_cell_length_b                   10.0089(16)
_cell_length_c                   29.562(3)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2.5
_cell_volume                     4242.8(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek, <i>et al.</i>, 2014)'
_computing_structure_solution    '<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            149837
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.1125
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.39
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    132
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0138
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                4614
_reflns_number_total             6241
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            su0004sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom,difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        4242.9(9)
_cod_database_code               2239860
_cod_database_fobs_code          2239860