#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/08/2200813.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_2200813
loop_
_publ_author_name
'Dabkowska, Hanna A.'
'Gaulin, Bruce D.'
'Dabkowski, Antoni'
'Luke, Graeme M.'
'Britten, James F.'
_publ_section_title
;
 Ytterbium cobalt gallium oxide, YbCoGaO₄, as grown by the floating
 zone technique
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S1600536801020062
_journal_volume                  58
_journal_year                    2002
_chemical_formula_analytical     'Co1.02 Ga0.93 O4 Yb'
_chemical_formula_iupac          'Yb Co Ga O4'
_chemical_formula_structural     'Yb Co Ga O4'
_chemical_formula_sum            'Co Ga O4 Yb'
_chemical_formula_weight         365.69
_chemical_melting_point          1750
_chemical_name_common            'Ytterbium Cobalt Gallium Oxide'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   3.41650(10)
_cell_length_b                   3.41650(10)
_cell_length_c                   25.1220(10)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      36.16
_cell_measurement_theta_min      2.43
_cell_volume                     253.950(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_database_code_amcsd             0010372
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full .954
_diffrn_measured_fraction_theta_max .954
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0474
_diffrn_reflns_av_sigmaI/netI    .0290
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            1932
_diffrn_reflns_theta_full        36.15
_diffrn_reflns_theta_max         36.15
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        .00
_exptl_absorpt_coefficient_mu    39.976
_exptl_absorpt_correction_T_max  .1422
_exptl_absorpt_correction_T_min  .0232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .01
_refine_diff_density_max         2.936
_refine_diff_density_min         -2.884
_refine_ls_extinction_coef       .049(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          .0288
_refine_ls_R_factor_gt           .0269
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0345P)²+4.4469P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0616
_refine_ls_wR_factor_ref         .0618
_reflns_number_gt                178
_reflns_number_total             187
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6029.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '1750 K' was changed to '1750' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '1750 K' was changed to '1750' - the
value should be numeric and without a unit
designator.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Rombohedral' was replaced with
'rhombohedral' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        253.95(2)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2200813
_cod_database_fobs_code          2200813
_amcsd_formula_title             YbCoGaO4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Yb1 .0000 .0000 .0048(3) .0037(10) Uani d SP .50 . . Yb
Co1 .0000 .0000 .21469(4) .0028(3) Uani d SP .50 . . Co
Ga1 .0000 .0000 .21469(4) .0028(3) Uani d SP .50 . . Ga
O1 .0000 .0000 .2913(3) .0058(11) Uani d S 1 . . O
O2 .0000 .0000 .1293(4) .0133(14) Uani d S 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Yb1 .0006(3) .0006(3) .010(3) .00032(13) .000 .000
Co1 .0033(3) .0033(3) .0020(6) .00164(16) .000 .000
Ga1 .0033(3) .0033(3) .0020(6) .00164(16) .000 .000
O1 .0069(15) .0069(15) .003(3) .0035(7) .000 .000
O2 .0131(19) .0131(19) .014(4) .0065(10) .000 .000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga .2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Yb1 O1 25 25_445 103.0(3)
O1 Yb1 O1 25 13_444 174.5(4)
O1 Yb1 O1 25_455 13_444 80.3(2)
O1 Yb1 O1 13_444 13_554 96.1(3)
O1 Co1 O2 . 25 97.8(3)
O2 Co1 O2 25_445 25 118.21(12)
O1 Co1 O2 . . 180.0000(10)
O2 Co1 O2 25 . 82.2(3)
O1 Co1 Yb1 . 25 34.60(8)
Co1 O1 Yb1 . 25 115.3(2)
Yb1 O1 Yb1 25 25_445 103.0(3)
Co1 O1 Yb1 . 7 120.8(3)
Yb1 O1 Yb1 25 7 5.5(4)
Yb1 O1 Yb1 25_445 7 99.7(2)
Yb1 O1 Yb1 7 7_445 96.1(3)
Co1 O2 Co1 25_445 25 118.21(12)
Co1 O2 Co1 25_455 . 97.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Yb1 O1 25 2.182(4) y
Yb1 O1 13_444 2.296(6) y
Co1 O1 . 1.926(7) y
Co1 O2 25 1.9907(12) y
Co1 O2 . 2.144(9) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010372
