#------------------------------------------------------------------------------
#$Date: 2023-04-10 18:55:37 +0200 (Mon 10 de Apr de 2023) $
#$Revision: 282538 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/14/2001431.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_2001431
loop_
_publ_author_name
'Oko\'nska-Kozlowska, I.'
'Kopyczok, J.'
'Lutz, H. D.'
'Stingl, T.'
_publ_section_title
;
 Single-crystal structure refinement of spinel-type CuCr~2~Se~4~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1448
_journal_page_last               1449
_journal_paper_doi               10.1107/S0108270193001945
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cr2 Cu Se4'
_chemical_formula_weight         483.38
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.337(6)
_cell_length_b                   10.337(6)
_cell_length_c                   10.337(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      17.9
_cell_volume                     1104.5(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            862
_diffrn_reflns_theta_max         39.75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.58
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.81
_exptl_crystal_description       Pyramid-like
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.60
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_method     'Zachariasen, 1967; Larson, 1969'
_refine_ls_goodness_of_fit_obs   0.91
_refine_ls_number_parameters     10
_refine_ls_number_reflns         186
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          186
_reflns_number_total             197
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            sh1039.cif
_cod_data_source_block           sh1039a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\sF^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1104.4
_cod_database_code               2001431
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu .125 .125 .125 .48(4)
Cr .5 .5 .5 .29(4)
Se .25739(5) .25739(5) .25739(5) .32(3)
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
Se Cu Se 109.47(3) yes
Se Cr Se 180.0 yes
Se Cr Se 93.540(10) yes
Se Cr Se 86.460(10) yes
Cu Se Cr 122.790(10) yes
Cr Se Cr 93.43(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se Cu 2.3703(8) yes
Se Cr 2.5100(4) yes
Se Se 3.43840(10) yes
Se Se 3.65770(10) yes
Se Se 3.87060(10) yes
Cr Cr 3.65530(10) yes
Cu Cu 4.4758000 yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010285
