Synthesis and characterisation of substituted diphenylamines—charge-transfer, donor‒acceptor systems localised at water‒oil interfaces
Kowalski, K.; Long, N. J.; Kuimova, M. K.; Kornyshev, A. A.; Taylor, A. G.; White, A. J. P.; New Journal of Chemistry 33 (2009) 598–; doi:10.1039/b818110a

data_7051659
_publ_section_title
;
 Synthesis and characterisation of substituted
 diphenylamines---charge-transfer, donor--acceptor systems localised at
 water--oil interfaces
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              598
_journal_paper_doi               10.1039/b818110a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C23 H19 N2, Cl, 0.5(H2 O), 0.25(C H2 Cl2)'
_chemical_formula_sum            'C23.25 H20.5 Cl1.5 N2 O0.5'
_chemical_formula_weight         389.09
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                100.431(15)
_cell_angle_beta                 90.436(15)
_cell_angle_gamma                103.375(16)
_cell_formula_units_Z            4
_cell_length_a                   9.0670(17)
_cell_length_b                   10.852(2)
_cell_length_c                   21.500(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.8781
_cell_measurement_theta_min      4.2598
_cell_volume                     2021.4(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54248
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19742
_diffrn_reflns_theta_full        69.00
_diffrn_reflns_theta_max         71.09
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.90138
_exptl_absorpt_correction_T_min  0.66956
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET)
(compiled Apr 1 2005,17:53:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1053P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                3741
_reflns_number_total             7479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818110a.txt
_cod_data_source_block           Compound_9
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.25 H20.50 Cl1.50 N2 O0.50'
_cod_database_code               7051659