Structure determination of K~2~ZnBr~4~ at 291 and 144 K
Fábry, J.; Breczewski, T.; Zúñiga, F. J.; Arnaiz, A. R.; Acta Crystallographica Section C 49 (1993) 946–950; doi:10.1107/S0108270192009508

data_2001701
_publ_section_title
;
 Structure determination of K~2~ZnBr~4~ at 291 and 144 K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               950
_journal_paper_doi               10.1107/S0108270192009508
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Br4 K2 Zn'
_chemical_formula_weight         463.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_type_scat_source           'Cromer & Mann (1968) and IntTabIV'
_cell_angle_alpha                90.
_cell_angle_beta                 108.950(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.200(2)
_cell_length_b                   7.477(2)
_cell_length_c                   9.144(3)
_cell_measurement_reflns_used    'Not given for powder diffraction'
_cell_measurement_temperature    291.0(10)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      5
_cell_volume                     465.6(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3393
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '-3--5 ?'
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.052
_exptl_absorpt_correction_T_max  0.0551
_exptl_absorpt_correction_T_min  0.0362
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_size_rad          0.128(8)
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.05
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_number_parameters     40
_refine_ls_number_reflns         533
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~)+(0.01|F~o~|)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0315
_reflns_number_observed          533
_reflns_number_total             881
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            al9484.cif
_cod_data_source_block           structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
[\s^2^(F~o~)+(0.01|F~o~|)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~)+(0.01|F~o~|)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        465.3
_cod_original_formula_sum        'Br4 K2 Zn1'
_cod_database_code               2001701