Exploring high temperature templating in non-planar phthalocyanine/copper iodide (111) bilayers
Alexandra J. Ramadan; Luke A. Rochford; Dean S. Keeble; Paul Sullivan; Mary P. Ryan; Tim S. Jones; Sandrine Heutz; Journal of Materials Chemistry C 3 (2015) 461–465; doi:10.1039/C4TC02116A

data_7233998
_publ_section_title
;
 Exploring high temperature templating in non-planar phthalocyanine/copper
 iodide (111) bilayers
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              461
_journal_page_last               465
_journal_paper_doi               10.1039/C4TC02116A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C32 H16 N8 O V'
_chemical_formula_sum            'C32 H16 N8 O V'
_chemical_formula_weight         579.47
_chemical_name_common            'Vanadium oxide phthalocyanine'
_chemical_name_systematic        'Vanadyl phthalocyanine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                68.024(6)
_cell_angle_beta                 83.699(5)
_cell_angle_gamma                85.600(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7236(5)
_cell_length_b                   12.0048(7)
_cell_length_c                   12.6103(8)
_cell_measurement_reflns_used    3607
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4040
_cell_measurement_theta_min      3.4990
_cell_volume                     1216.35(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
  1 omega  -57.00  125.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427   38.0000 -120.0000 182

  2 omega   19.00   55.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -77.0000 -180.0000 36

  3 omega  -11.00   68.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000  -60.0000 79

  4 omega  -15.00   83.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000   60.0000 98

  5 omega  -25.00   23.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -99.0000   30.0000 48

  6 omega  -74.00  -27.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -       29.0427  -77.0000 -180.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0780469000
_diffrn_orient_matrix_UB_12      0.0102296000
_diffrn_orient_matrix_UB_13      -0.0224073000
_diffrn_orient_matrix_UB_21      0.0180387000
_diffrn_orient_matrix_UB_22      0.0033601000
_diffrn_orient_matrix_UB_23      0.0521902000
_diffrn_orient_matrix_UB_31      0.0168807000
_diffrn_orient_matrix_UB_32      -0.0628464000
_diffrn_orient_matrix_UB_33      0.0219456000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8441
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_min         3.260
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.5766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1164
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3968
_reflns_number_total             5196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-461.cif
_cod_data_source_block           vopc_long_dkred
_cod_original_cell_volume        1216.34(14)
_cod_database_code               7233998
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16),
 C22(H22), C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34)
;
_shelx_res_checksum              50688