Iodo[phthalocyaninato(2‒)]manganese(III) bridged by a neutral I~2~ molecule
Janczak, Jan; Acta Crystallographica Section C 60 (2004) m330–m332; doi:10.1107/S0108270104012387

data_2014181
_publ_section_title
;
 Iodo[phthalocyaninato(2--)]manganese(III) bridged by a neutral I~2~
 molecule
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m330
_journal_page_last               m332
_journal_paper_doi               10.1107/S0108270104012387
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '2[Mn (C32 H16 Mn N8) I] , I2'
_chemical_formula_moiety         '2(C32 H16 I Mn N8) , I2'
_chemical_formula_sum            'C64 H32 I4 Mn2 N16'
_chemical_formula_weight         1642.54
_chemical_melting_point          'loses the I~2~ molecule'
_chemical_name_common
;
manganium phthalocyanine
;
_chemical_name_systematic
;
Iodo[phthalocyaninato(2-)]manganese(III) hemi(diiodine)
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.11(2)
_cell_angle_beta                 91.61(2)
_cell_angle_gamma                96.81(2)
_cell_formula_units_Z            1
_cell_length_a                   8.447(2)
_cell_length_b                   13.051(2)
_cell_length_c                   13.218(2)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2.97
_cell_volume                     1412.6(5)
_computing_cell_refinement       'KM-4 CCD Software'
_computing_data_collection       'KM-4 CCD Software (Kuma, 2001)'
_computing_data_reduction        'KM-4 CCD Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16124
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.6559
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      1.93
_exptl_crystal_density_method    'flotation in a mixture of CHBr~3~/CHCl~3~'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.817
_refine_diff_density_min         -1.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0162P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                4580
_reflns_number_total             6769
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1221.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H16 I2 Mn N8'
_cod_original_formula_weight         821.27
_cod_original_formula_moiety         'C32 H16 I Mn N8 , 0.5I2'
_cod_original_formula_iupac          '[Mn (C32 H16 Mn N8) I] , 0.5I2'
_cod_original_formula_units_Z            2
_cod_database_code               2014181
_cod_database_fobs_code          2014181