Single crystal structure of copper hexadecafluorophthalocyanine (F16CuPc) ribbon.
Yoon, Seok Min; Song, Hyun Jae; Hwang, In-Chul; Kim, Kwang S; Choi, Hee Cheul; Chemical communications (Cambridge, England) 46 (2009) 231–233; doi:10.1039/b914457a

data_7105139
_publ_section_title
;
 Single crystal structure of copper hexadecafluorophthalocyanine
 (F16CuPc) ribbon.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              231
_journal_page_last               233
_journal_paper_doi               10.1039/b914457a
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety         'C32 Cu F16 N8'
_chemical_formula_sum            'C32 Cu F16 N8'
_chemical_formula_weight         863.94
_chemical_name_common            'Copper hexadecafluorophthalocyanine'
_chemical_name_systematic        'Copper hexadecafluorophthalocyanine'
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.41(3)
_cell_angle_beta                 87.89(3)
_cell_angle_gamma                81.39(3)
_cell_formula_units_Z            2
_cell_length_a                   4.7960(10)
_cell_length_b                   10.228(2)
_cell_length_c                   28.002(6)
_cell_measurement_temperature    173(2)
_cell_volume                     1354.9(5)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'SHELXTL v.6.10 (Bruker-AXS, 2000)'
_computing_publication_material  'SHELXTL v.6.10 (Bruker-AXS, 2000)'
_computing_structure_refinement  'SHELXTL v.6.10 (Bruker-AXS, 2000)'
_computing_structure_solution    'SHELXTL v.6.10 (Bruker-AXS, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 19.5
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         white-beam
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8000
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5204
_diffrn_reflns_theta_full        29.36
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ribbon
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         5204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0981
_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^)+(0.1135P)^2^+43.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2101
_reflns_number_gt                2410
_reflns_number_total             5204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914457a.txt
_cod_data_source_block           F16CuPc
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105139