#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/17/2001702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001702
loop_
_publ_author_name
'Fábry, J.'
'Breczewski, T.'
'Zúñiga, F. J.'
'Arnaiz, A. R.'
_publ_section_title
;
 Structure determination of K₂ZnBr₄ 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           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'Cromer & Mann (1968) and IntTabIV'
_cell_angle_alpha                90.
_cell_angle_beta                 108.67(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.204(3)
_cell_length_b                   7.413(4)
_cell_length_c                   9.028(5)
_cell_measurement_reflns_used    'Not usual given for pow diff'
_cell_measurement_temperature    144(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     456.8(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.039
_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       0
_diffrn_reflns_number            1696
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '-5--7 ?'
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_T_max  0.0549
_exptl_absorpt_correction_T_min  0.0360
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.367
_exptl_crystal_size_rad          0.128(8)
_refine_diff_density_max         4.06
_refine_diff_density_min         -4.16
_refine_ls_goodness_of_fit_obs   1.318
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1141
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ)+(0.03|Fₒ|²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0597
_reflns_number_observed          1141
_reflns_number_total             1594
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            al9484.cif
_cod_data_source_block           structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
[\s^2^(F~o~)+(0.03|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~)+(0.03|F~o~|^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        456.7(6)
_cod_original_formula_sum        'Br4 K2 Zn1'
_cod_database_code               2001702
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K(1) .7748(5) .2450(10) .5726(4) ?
K(2) .7087(5) .2450(10) .0467(4) ?
Zn .2804(2) .2573(6) .2050(2) ?
Br(1) .1029(2) .2691(6) -.0693(2) ?
Br(2) .0769(2) .2656(7) .3676(2) ?
Br(3) .4929(4) -.001786 .2618(3) ?
Br(3A) .5093(4) .5046(3) .2681(3) ?
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
'Cu K\a radiation for powder diffraction' 1.54056
'Mo K\a radiation for single crystal' 0.71073
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Br(1) Zn Br(2) 113.91(8) no
Br(1) Zn Br(3) 110.0(2) no
Br(1) Zn Br(3A) 108.3(2) no
Br(2) Zn Br(3) 111.3(2) no
Br(2) Zn Br(3A) 110.1(2) no
Br(3) Zn Br(3A) 102.49(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn Br(1) 2.398(2) no
Zn Br(2) 2.385(3) no
Zn Br(3) 2.407(4) no
Zn Br(3A) 2.410(4) no
K(1) Br(1)xi 3.343(3) no
K(1) Br(2)ii 3.281(4) no
K(1) Br(2)iv 3.703(10) no
K(1) Br(2)iii 3.992(10) no
K(1) Br(3A)iv 3.366(6) no
K(1) Br(3)iii 3.364(6) no
K(1) Br(3A) 3.398(6) no
K(1) Br(3) 3.421(6) no
K(2) Br(1)ii 3.332(4) no
K(2) Br(1)vi 3.765(9) no
K(2) Br(1)vii 4.096(9) no
K(2) Br(1) 4.153(4) no
K(2) Br(2)ii 3.245(3) no
K(2) Br(3) 3.388(6) no
K(2) Br(3A) 3.404(6) no
K(2) Br(3)vii 3.285(6) no
K(2) Br(3A)vi 3.298(6) no
Br(1) Br(2) 4.009(2) no
Br(1) Br(3) 3.935(3) no
Br(1) Br(3A) 3.897(3) no
Br(2) Br(3) 3.957(4) no
Br(2) Br(3A) 3.930(4) no
Br(3) Br(3A)x 3.661(2) no
Br(3) Br(3A) 3.756(2) no
