Diphosphorus Tetraiodide at 120K
Žák, Z.; Černík, M.; Acta Crystallographica Section C 52 (1996) 290–291; doi:10.1107/S0108270195012510

data_2004493
_publ_section_title
;
 Diphosphorus Tetraiodide at 120K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              290
_journal_page_last               291
_journal_paper_doi               10.1107/S0108270195012510
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'P2 I4'
_chemical_formula_sum            'I4 P2'
_chemical_formula_weight         569.57
_chemical_name_systematic
;
 Diphosphorus Tetraiodide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                80.750(10)
_cell_angle_beta                 73.850(10)
_cell_angle_gamma                81.780(10)
_cell_formula_units_Z            1
_cell_length_a                   4.4610(10)
_cell_length_b                   7.0440(10)
_cell_length_c                   7.3460(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      17
_cell_volume                     217.66(7)
_computing_cell_refinement       'KM-4 software'
_computing_data_collection       'KM-4 software (KUMA Diffraction, 1994)'
_computing_data_reduction        'KM-4 DATAREDC'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device
;
 KUMA KM-4 \k-axis diffractometer with modified Enraf Nonius LT1 low
  temperature device
;
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1722
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.438
_exptl_absorpt_correction_T_max  0.151
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   '\y scan (ABSELI; KUMA Diffraction, 1994)'
_exptl_crystal_colour            Red-orange
_exptl_crystal_density_diffrn    4.345
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Needles
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.684
_refine_ls_extinction_coef       0.073(4)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.212
_refine_ls_goodness_of_fit_obs   1.234
_refine_ls_hydrogen_treatment    'not applicable'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_restrained_S_obs      1.234
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_obs          0.0316
_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^)+(0.0460P)^2^+1.5293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_obs         0.0915
_reflns_number_observed          1221
_reflns_number_total             1294
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1134.cif
_cod_data_source_block           p2i4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0460P)^2^+1.5293P] 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^)+(0.0460P)^2^+1.5293P] 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               2004493