Isostructural Complexes of Diiodo(phthalocyaninato)germanium(IV) and Diiodo(phthalocyaninato)tin(IV)
Ejsmont, Krzysztof; Kubiak, Ryszard; Acta Crystallographica Section C 53 (1997) 1051–1054; doi:10.1107/S0108270197004836

data_2006415
_publ_section_title
;
 Isostructural Complexes of Diiodo(phthalocyaninato)germanium(IV) and
 Diiodo(phthalocyaninato)tin(IV)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1051
_journal_page_last               1054
_journal_paper_doi               10.1107/S0108270197004836
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ge I2 (C32 H16 N8)]'
_chemical_formula_structural     'see file mpci.ps'
_chemical_formula_sum            'C32 H16 Ge I2 N8'
_chemical_formula_weight         838.931
_chemical_name_systematic
;
 ?
;
_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                72.61(3)
_cell_angle_beta                 78.96(3)
_cell_angle_gamma                87.31(3)
_cell_formula_units_Z            1
_cell_length_a                   7.522(2)
_cell_length_b                   8.663(2)
_cell_length_c                   11.349(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      10.28
_cell_volume                     692.6(3)
_computing_cell_refinement       'Kuma Diffraction Software'
_computing_data_collection
'Kuma Diffraction Software (Kuma Diffraction, 1995)'
_computing_data_reduction        'Kuma Diffraction Software'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'KUMA KM-4 diffractometer'
_diffrn_measurement_method       '\w--2\q 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7246
_diffrn_reflns_theta_max         32.07
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        <1.01
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.375
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1991)'
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    2.0113
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             402.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.593
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_obs          .0376
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0393P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0916
_refine_ls_wR_factor_obs         .0827
_reflns_number_observed          2926
_reflns_number_total             4283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1316.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0393P)^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^)+(0.0393P)^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_formula_sum        'C32 H16 Ge I2 N8 '
_cod_database_code               2006415