4-[2-(Diphenylphosphino)phenyliminomethyl]-<i>N</i>,<i>N</i>-dimethylaniline, a new Schiff base containing triphenylphosphine
Yang, Kai-Bin; Lin, Li-Rong; Huang, Rong-Bin; Acta Crystallographica Section E 62 (2006) o2440–o2441; doi:10.1107/S160053680601871X

data_2209145
_publ_section_title
;4-[2-(Diphenylphosphino)phenyliminomethyl]-<i>N</i>,<i>N</i>-dimethylaniline,
 a new Schiff base containing triphenylphosphine
;
_journal_coeditor_code           CV2054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2440
_journal_page_last               o2441
_journal_paper_doi               10.1107/S160053680601871X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H25 N2 P'
_chemical_formula_moiety         'C27 H25 N2 P'
_chemical_formula_sum            'C27 H25 N2 P'
_chemical_formula_weight         408.46
_chemical_name_systematic
;
4-[2-(Diphenylphosphino)phenyliminomethyl]-N,N-dimethylaniline
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.985(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.579(4)
_cell_length_b                   14.419(3)
_cell_length_c                   8.732(2)
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.253
_cell_measurement_theta_min      2.365
_cell_volume                     2172.8(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX 2000 CCD'
_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  0.0235
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_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12521
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.9321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.21
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_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^)+(0.0695P)^2^+0.8283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                4172
_reflns_number_total             4719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2054.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2172.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209145
_cod_database_fobs_code          2209145