Long-range solid-state ordering and high geometric distortions induced in phthalocyanines by small fluoroalkyl groups
Gorun, Sergiu M.; Rathke, Jerome W.; Chen, Michael J.; Dalton Transactions  (2009) 1095–1097; doi:10.1039/b821000b

data_7000482
_publ_section_title
;
 Long-range solid-state ordering and high geometric distortions induced
 in phthalocyanines by small fluoroalkyl groups
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1095
_journal_page_last               1097
_journal_paper_doi               10.1039/b821000b
_journal_year                    2009
_chemical_formula_moiety         '2(C7 H8), C80 H16 F48 Fe2 N16 O'
_chemical_formula_sum            'C94 H32 F48 Fe2 N16 O'
_chemical_formula_weight         2425.06
_chemical_name_common            03029
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.260(3)
_cell_angle_beta                 106.060(3)
_cell_angle_gamma                94.236(3)
_cell_formula_units_Z            2
_cell_length_a                   13.703(3)
_cell_length_b                   16.673(3)
_cell_length_c                   21.513(4)
_cell_measurement_reflns_used    1922
_cell_measurement_temperature    173(2)
_cell_volume                     4499.3(15)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.878530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_parameters     1484
_refine_ls_number_reflns         15789
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                11656
_reflns_number_total             15789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821000b.txt
_cod_data_source_block           03029
_cod_original_cell_volume        4499(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000482