<i>N</i>,<i>N</i>-Bis(diphenylphosphino)-1,2-dimethylpropylamine
Cloete, Nicoline; Visser, Hendrik G.; Roodt, Andreas; Dixon, Jontho T.; Blann, Kevin; Acta Crystallographica Section E 64 (2008) o480–o480; doi:10.1107/S1600536808001839

data_2217624
_publ_section_title
;
 <i>N</i>,<i>N</i>-Bis(diphenylphosphino)-1,2-dimethylpropylamine
;
_journal_coeditor_code           PV2057
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o480
_journal_page_last               o480
_journal_paper_doi               10.1107/S1600536808001839
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C29 H31 N P2'
_chemical_formula_moiety         'C29 H31 N P2'
_chemical_formula_sum            'C29 H31 N P2'
_chemical_formula_weight         455.49
_chemical_name_systematic
;
N,N-Bis(diphenylphosphino)-1,2-dimethylpropylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.031(5)
_cell_angle_beta                 98.188(5)
_cell_angle_gamma                102.775(5)
_cell_formula_units_Z            2
_cell_length_a                   9.242(5)
_cell_length_b                   10.454(5)
_cell_length_c                   12.899(5)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.46
_cell_volume                     1201.4(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24124
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.6
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.9125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                5313
_reflns_number_total             5947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2057.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217624
_cod_database_fobs_code          2217624