Resolving the Nanoscale Morphology and Crystallographic Structure of Molecular Thin Films: F16CuPc on Graphene Oxide
Pandey, Priyanka A.; Rochford, Luke A.; Keeble, Dean S.; Rourke, Jonathan P.; Jones, Tim S.; Beanland, Richard; Wilson, Neil R.; Chemistry of Materials 24 (2012) 1365–; doi:10.1021/cm300073v

data_4001642
_publ_section_title
;
 Resolving the Nanoscale Morphology and Crystallographic Structure of
 Molecular Thin Films: F16CuPc on Graphene Oxide
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1365
_journal_paper_doi               10.1021/cm300073v
_journal_volume                  24
_journal_year                    2012
_chemical_formula_analytical     'C32 Cu1 F16 N8 '
_chemical_formula_moiety         'C32 Cu1 F16 N8 '
_chemical_formula_sum            'C32 Cu F16 N8'
_chemical_formula_weight         863.93
_chemical_name_common            'Copper Hexadecafluorophthalocyanine'
_chemical_name_systematic
(29F,31F-phthalocyaninato(2-)-N29,N30,N31,N32)copper
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.14(15)
_cell_angle_beta                 87.14(11)
_cell_angle_gamma                80.75(15)
_cell_formula_units_Z            1
_cell_length_a                   4.86(3)
_cell_length_b                   10.22(4)
_cell_length_c                   14.80(8)
_cell_measurement_reflns_used    1055
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      1.4
_cell_volume                     698(6)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
scan:
    Number of images: 175
               Slice: -60.0000 - 115.0000
         Image width: 1.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 59.8573
              2theta: 30.1386
scan:
    Number of images: 120
               Slice: -60.0000 - 60.0000
         Image width: 1.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 0.0000
                 XTD: 59.8573
              2theta: 30.1386
scan:
    Number of images: 120
               Slice: -60.0000 - 60.0000
         Image width: 1.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 120.0000
                 XTD: 59.8573
              2theta: 30.1386
scan:
    Number of images: 120
               Slice: -60.0000 - 60.0000
         Image width: 1.0000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -50.0000
                 Phi: 240.0000
                 XTD: 59.8573
              2theta: 30.1386

;
_diffrn_measurement_device
;
CrystalLogic Kappa (3 circle)
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.028232
_diffrn_orient_matrix_UB_12      0.142514
_diffrn_orient_matrix_UB_13      0.149650
_diffrn_orient_matrix_UB_21      -0.098789
_diffrn_orient_matrix_UB_22      0.019112
_diffrn_orient_matrix_UB_23      -0.021510
_diffrn_orient_matrix_UB_31      -0.000689
_diffrn_orient_matrix_UB_32      -0.051094
_diffrn_orient_matrix_UB_33      0.048173
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.273
_diffrn_reflns_av_unetI/netI     0.588
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2305
_diffrn_reflns_theta_full        24.6
_diffrn_reflns_theta_max         24.6
_diffrn_reflns_theta_min         1.4
_diffrn_source                   Synchrotron
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_exptl_crystal_colour            purple
_exptl_crystal_description       needle
_exptl_crystal_F_000             421
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1999
_refine_ls_R_factor_gt           0.1238
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2882
_refine_ls_wR_factor_ref         0.3670
_cod_data_source_file            cm300073v_si_001.cif
_cod_data_source_block           '_2010SRC1097'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 Cu1 F16 N8 '
_cod_database_code               4001642