Tricaesium Tetraiodozincate(II) Iodide, Cs~3~ZnI~5~
Friese, K.; Madariaga, G.; Breczewski, T.; Acta Crystallographica Section C 54 (1998) 1737–1739; doi:10.1107/S0108270198008361

data_2007955
_publ_section_title
;
 Tricaesium Tetraiodozincate(II) Iodide, Cs~3~ZnI~5~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1737
_journal_page_last               1739
_journal_paper_doi               10.1107/S0108270198008361
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     Cs3(ZnI4)I
_chemical_formula_sum            'Cs3 I5 Zn'
_chemical_formula_weight         1098.60
_chemical_name_common            Cesium-zinc-iodide
_chemical_name_systematic
;
Tricesium-zinc-pentaiodide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.952(3)
_cell_length_b                   14.687(2)
_cell_length_c                   11.599(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      7.5
_cell_volume                     1695.4(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'JANA96 (Petricek & Dusek, 1996)'
_computing_molecular_graphics    'STRUPLO84 (Fischer, 1984)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-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  0.095
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5137
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.858
_exptl_absorpt_correction_T_max  0.458
_exptl_absorpt_correction_T_min  0.142
_exptl_absorpt_correction_type   'Gaussian (Petricek & Dusek, 1996)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    4.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         '2.870 e \%A^-3^ (at 0.96\%A from I3)'
_refine_diff_density_min         '-2.313 e \%A^-3^ (at 1.10\%A from I2)'
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.127
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1025P)^2^+4.8227P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.136
_refine_ls_wR_factor_obs         0.1312
_reflns_number_observed          1274
_reflns_number_total             1408
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1293.cif
_cod_data_source_block           cs3zni5
_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^)+(0.1025P)^2^+4.8227P] 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^)+(0.1025P)^2^+4.8227P] 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        1695.3(9)
_cod_original_sg_symbol_Hall     '-P 2c -2n'
_cod_original_formula_sum        'Cs3 Zn I5'
_cod_database_code               2007955