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_2006416
_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          '[Sn I2 (C32 H16 N8)]'
_chemical_formula_structural     'see file mpci.ps'
_chemical_formula_sum            'C32 H16 I2 N8 Sn'
_chemical_formula_weight         885.031
_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                73.34(3)
_cell_angle_beta                 77.20(3)
_cell_angle_gamma                87.05(3)
_cell_formula_units_Z            1
_cell_length_a                   7.618(2)
_cell_length_b                   8.551(2)
_cell_length_c                   11.602(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      9.69
_cell_volume                     706.0(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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0371
_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            8248
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        <1.01
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1991)'
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    2.0816
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             420.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         '+1.11 at 0.87 \%A I1'
_refine_diff_density_min         '-1.12 at 0.73 \%A I1'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          .0300
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.3021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0789
_refine_ls_wR_factor_obs         .0740
_reflns_number_observed          3563
_reflns_number_total             4365
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1316.cif
_cod_data_source_block           2
_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^)+(0.0366P)^2^+0.3021P] 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^)+(0.0366P)^2^+0.3021P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006416