Tricaesium tetrachloridozincate(II) chloride
Fejfarova, Karla; Ouarsal, Rachid; El Bali, Brahim; Dušek, Michal; Lachkar, Mohammed; Acta Crystallographica Section E 63 (2007) i136–i137; doi:10.1107/S1600536807015899

data_2213127
_publ_section_title
;
 Tricaesium tetrachloridozincate(II) chloride
;
_journal_coeditor_code           BI2165
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i136
_journal_page_last               i137
_journal_paper_doi               10.1107/S1600536807015899
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Cs3 Zn Cl5'
_chemical_formula_structural     'Cs3 (Zn Cl4) Cl'
_chemical_formula_sum            'Cl5 Cs3 Zn'
_chemical_formula_weight         641.4
_chemical_name_systematic
;
Tricaesium tetrachloridozincate(II) chloride
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2421(18)
_cell_length_b                   9.2421(18)
_cell_length_c                   14.4928(15)
_cell_measurement_reflns_used    6777
_cell_measurement_temperature    292
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.61
_cell_volume                     1237.9(4)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  JANA2000
_computing_structure_refinement
'JANA2000 (Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Oxford XCalibur2 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0038
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7208
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.694
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.103
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.4401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.0061(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_reflns         374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0121
_refine_ls_R_factor_gt           0.0104
_refine_ls_shift/su_max          0.0075
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0009I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0348
_reflns_number_gt                349
_reflns_number_total             374
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bi2165.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Cs3 Zn Cl5'
_cod_database_code               2213127
_cod_database_fobs_code          2213127