Synthesis and Structural Characterization of Integrally Oxidized, Metal-Free Phthalocyanine Compounds: [H2(pc)][IBr2] and [H2(pc)]2[IBr2]Br.C10H7Br
Anna S. Gardberg; Syaulan Yang; Brian M. Hoffman; James A. Ibers; Inorganic Chemistry 41 (2002) 1778–1781; doi:10.1021/ic010994+

data_4327507
_publ_section_title
;
 Synthesis and Structural Characterization of Integrally Oxidized,
 Metal-Free Phthalocyanine Compounds: [H2(pc)][IBr2] and
 [H2(pc)]2[IBr2]Br.C10H7Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1778
_journal_page_last               1781
_journal_paper_doi               10.1021/ic010994+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C74 H43 Br4 I N16'
_chemical_formula_weight         1602.78
_chemical_name_systematic
;
  ?
;
_space_group_IT_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_creation_method           SHELXL-97
_cell_angle_alpha                90.8540(10)
_cell_angle_beta                 103.4170(10)
_cell_angle_gamma                97.0490(10)
_cell_formula_units_Z            1
_cell_length_a                   8.4724(6)
_cell_length_b                   13.5794(10)
_cell_length_c                   13.8403(10)
_cell_measurement_temperature    153(2)
_cell_volume                     1535.61(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18538
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.186
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             792
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0600P)^2^+2.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                6213
_reflns_number_total             7249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0109942B_2.cif
_cod_data_source_block           H2pcIBr2Br
_cod_database_code               4327507