#------------------------------------------------------------------------------
#$Date: 2021-10-23 01:09:43 +0100 (Sat, 23 Oct 2021) $
#$Revision: 270058 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/01/4000156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000156
loop_
_publ_author_name
'Li, J.'
'Yokochi, A.'
'Amos, T. G.'
'Sleight, A. W.'
_publ_section_title
;
 Strong Negative Thermal Expansion along the O--Cu--O Linkage in CuScO~2~
;
_journal_coden_ASTM              CMATEX
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2602
_journal_page_last               2606
_journal_paper_doi               10.1021/cm011633v
_journal_volume                  14
_journal_year                    2002
_chemical_formula_sum            'Cu O2 Sc'
_chemical_formula_weight         140.50
_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'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   3.2146(10)
_cell_length_b                   3.2146(10)
_cell_length_c                   11.3857(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     101.89(5)
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1127
_diffrn_reflns_theta_max         50.04
_diffrn_reflns_theta_min         26.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 147
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.357
_exptl_absorpt_correction_T_max  0.7758
_exptl_absorpt_correction_T_min  0.3622
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'Sortav as programmed in WinGX V1.64.02'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Truncated hexagonal bipyramid'
_exptl_crystal_F_000             132
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       0.8(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.0012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0358
_reflns_number_gt                173
_reflns_number_total             187
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               4000156
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -x+y, -z'
'-y, x-y, z'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x+y, -x, z'
'-x, -y, -z'
'x, y, -z-1/2'
'y, x, z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
'x, x-y, z'
'y, -x+y, -z'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3333 0.6667 0.2500 0.02474(10) Uani 1 2 d S . .
Sc2 Sc 1.0000 0.0000 0.5000 0.01864(10) Uani 1 2 d S . .
O1 O 0.3333 0.6667 0.08928(7) 0.01947(12) Uani 1 4 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02799(11) 0.02799(11) 0.01823(11) 0.000 0.000 0.01400(6)
Sc2 0.01765(11) 0.01765(11) 0.02062(11) 0.000 0.000 0.00882(5)
O1 0.01990(15) 0.01990(15) 0.0186(2) 0.000 0.000 0.00995(7)
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T02:59:34+03:00
'Updated bibliographic information.'