Diiodo[phthalocyaninato(2‒)]germanium(IV) diiodine
Jan Janczak; Mariola Razik; Ryszard Kubiak; Acta Crystallographica Section C 55 (1999) 359–361; doi:10.1107/S0108270198015716

data_2008301
_publ_section_title
;
 Diiodo[phthalocyaninato(2--)]germanium(IV) diiodine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               361
_journal_paper_doi               10.1107/S0108270198015716
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[GeI2 (C32 H16 N8)], I2'
_chemical_formula_sum            'C32 H16 Ge I4 N8'
_chemical_formula_weight         1092.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.19(3)
_cell_angle_beta                 74.83(3)
_cell_angle_gamma                81.74(3)
_cell_formula_units_Z            1
_cell_length_a                   7.716(2)
_cell_length_b                   8.597(2)
_cell_length_c                   12.540(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      16
_cell_volume                     786.8(4)
_computing_cell_refinement       'KM-4 Software'
_computing_data_collection       'KM-4 Software (Kuma, 1997)'
_computing_data_reduction        'KM-4 Software'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_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  0.020
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6077
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.936
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.264
_exptl_absorpt_correction_type
'face-indexed analytical (SHELXTL; Sheldrick, 1990b)'
_exptl_crystal_colour            black-violet
_exptl_crystal_density_diffrn    2.306
_exptl_crystal_density_meas      2.28
_exptl_crystal_density_method
'floation in dibromoethylene--tribromoethylene'
_exptl_crystal_description       plate
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.81
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2411
_reflns_number_total             3985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1249.cif
_cod_data_source_block           sk1249
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0324P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0324P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        786.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2008301