Caesium Nickel(II) Trichloride, CsNiCl~3~, and Tricaesium Nickel(II) Pentachloride, Cs~3~NiCl~5~
Sassmannshausen, Markus; Lutz, Heinz Dieter; Acta Crystallographica Section C 54 (1998) 704–706; doi:10.1107/S0108270197019598

data_2007344
_publ_section_title
;
 Caesium Nickel(II) Trichloride, CsNiCl~3~, and Tricaesium Nickel(II)
 Pentachloride, Cs~3~NiCl~5~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              704
_journal_page_last               706
_journal_paper_doi               10.1107/S0108270197019598
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Cs Ni Cl3 '
_chemical_formula_sum            'Cl3 Cs Ni'
_chemical_formula_weight         297.97
_chemical_name_common            'Caesium nickel chloride'
_chemical_name_systematic
;
 Caesium nickel(II) chloride'
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   7.1710(10)
_cell_length_b                   7.1710(10)
_cell_length_c                   5.944(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.0
_cell_measurement_theta_min      7.1
_cell_volume                     264.71(14)
_computing_cell_refinement       'LSUCR (Evans et al., 1963)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0063
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2344
_diffrn_reflns_theta_max         34.60
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.774
_exptl_absorpt_correction_T_max  0.308
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.738
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.783
_refine_ls_extinction_coef       0.061(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.437
_refine_ls_goodness_of_fit_obs   1.465
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.436
_refine_ls_restrained_S_obs      1.465
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_obs          .0144
_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^)+(0.0146P)^2^+0.0391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0312
_refine_ls_wR_factor_obs         .0304
_reflns_number_observed          227
_reflns_number_total             247
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1253.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^)+(0.0146P)^2^+0.0391P] 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^)+(0.0146P)^2^+0.0391P] 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               2007344