Highly Hydrophobic Polyfluorinated Azo Dyes Grafted on Surfaces
Roger Soler; Jordi Salabert; Rosa Maria Sebastian; Adelina Vallribera; Neus Roma; Susagna Ricart; Elies Molins; Chem.Commun. 47 (2011) 2889–; doi:10.1039/c0cc04695g

data_7106043
_publ_section_title
;
 Highly Hydrophobic Polyfluorinated Azo Dyes Grafted on Surfaces
;
_journal_name_full               Chem.Commun.
_journal_page_first              2889
_journal_paper_doi               10.1039/c0cc04695g
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H25 F34 N3'
_chemical_formula_sum            'C36 H25 F34 N3'
_chemical_formula_weight         1145.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-07-21T19:35:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                114.98(3)
_cell_angle_beta                 96.59(2)
_cell_angle_gamma                97.04(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4735(13)
_cell_length_b                   19.729(6)
_cell_length_c                   20.221(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.8
_cell_measurement_wavelength     0.71073
_cell_volume                     2283.2(15)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.029165
_diffrn_orient_matrix_UB_12      -0.00839
_diffrn_orient_matrix_UB_13      0.043749
_diffrn_orient_matrix_UB_21      -0.007832
_diffrn_orient_matrix_UB_22      0.054992
_diffrn_orient_matrix_UB_23      0.027665
_diffrn_orient_matrix_UB_31      -0.155486
_diffrn_orient_matrix_UB_32      -0.012221
_diffrn_orient_matrix_UB_33      -0.020075
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10474
_refine_ls_number_restraints     1014
_refine_ls_restrained_S_all      1.28
_refine_ls_R_factor_all          0.3379
_refine_ls_R_factor_gt           0.1962
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5129
_refine_ls_wR_factor_ref         0.5806
_reflns_number_gt                1985
_reflns_number_total             10474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04695G.TXT
_cod_data_source_block           uab2
_cod_original_cell_volume        2283.1(13)
_cod_database_code               7106043