(1,2-Benzenedicarbonitrile-κ<i>N</i>)diiodo(phthalocyaninato-κ^4^<i>N</i>)zirconium(IV)
Kubiak, Ryszard; Ejsmont, Krzysztof; Acta Crystallographica Section C 54 (1998) 572–574; doi:10.1107/S0108270197017691

data_2007248
_publ_section_title
(1,2-Benzenedicarbonitrile-\k<i>N</i>)diiodo(phthalocyaninato-\k^4^<i>N</i>)zirconium(IV)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              572
_journal_page_last               574
_journal_paper_doi               10.1107/S0108270197017691
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Zr I2 (C32 H16 N8) (C8 H4 N2)]'
_chemical_formula_moiety         'C40 H20 I2 N10 Zr1'
_chemical_formula_structural     'see file zrpci2.eps'
_chemical_formula_sum            'C40 H20 I2 N10 Zr'
_chemical_formula_weight         985.694
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.965(2)
_cell_length_b                   21.188(4)
_cell_length_c                   16.792(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3540.2(12)
_computing_cell_refinement       'Kuma Diffraction Software'
_computing_data_collection       'Kuma Diffraction Software (Kuma, 1995)'
_computing_data_reduction        'Kuma Diffraction Software'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14327
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        <1.02
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   'XABS2  (Parkin et al., 1995)'
_exptl_crystal_colour            red--violet
_exptl_crystal_density_diffrn    1.8493
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1904.0
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_obs          .0467
_refine_ls_shift/esd_max         -0.005
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0249P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0889
_refine_ls_wR_factor_obs         .0741
_reflns_number_observed          4529
_reflns_number_total             7906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1357.cif
_cod_data_source_block           global
_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^)+(0.0249P)^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^)+(0.0249P)^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        3540.3(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C40 H20 I2 N10 Zr1'
_cod_database_code               2007248