#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005593.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_2005593
loop_
_publ_author_name
'Ye, J.'
'Shishido, T.'
'Kimura, T.'
'Matsumoto, T.'
'Fukuda, T.'
_publ_contact_author
;
    Dr Jinhua Ye
    National Research Institute for Metals
    1-2-1 Sengen, Tsukuba, Ibaraki 305
   Japan
;
_publ_section_title
;
 A New Quaternary Borocarbide, GdRh₂B₂C
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2652
_journal_page_last               2655
_journal_paper_doi               10.1107/S010827019600724X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C B2 Gd Rh2'
_chemical_formula_weight         396.69
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   3.7491(3)
_cell_length_b                   3.7491(3)
_cell_length_c                   10.4122(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292.0
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      42.7
_cell_volume                     146.351(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'RIGAKU-AFC7R diffractometer'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3013
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        1.35
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    33.2
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.1408
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    9.002
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             340.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.008
_refine_diff_density_max         3.62
_refine_diff_density_min         -3.72
_refine_ls_extinction_coef       104(12)
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.450
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         334
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.025
_refine_ls_shift/esd_max         0.000045
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          340
_reflns_number_total             374
_reflns_observed_criterion       refl_observed_if_I_>_3_sigma(I)
_cod_data_source_file            br1145.cif
_cod_data_source_block           GdRh2B2C
_cod_original_cell_volume        146.350(10)
_cod_original_sg_symbol_H-M      'I 4/m m m  '
_cod_original_formula_sum        'Gd Rh2 B2 C'
_cod_database_code               2005593
loop_
_symmetry_equiv_pos_as_xyz
'+x,   +y,   +z'
'-x,   -y,   +z'
'-y,   +x,   +z'
'+y,   -x,   +z'
'-x,   +y,   -z'
'+x,   -y,   -z'
'+y,   +x,   -z'
'-y,   -x,   -z'
'-x,   -y,   -z'
'+x,   +y,   -z'
'+y,   -x,   -z'
'-y,   +x,   -z'
'+x,   -y,   +z'
'-x,   +y,   +z'
'-y,   -x,   +z'
'+y,   +x,   +z'
'1/2+x, 1/2+y, 1/2+z'
'1/2-x, 1/2-y, 1/2+z'
'1/2-y, 1/2+x, 1/2+z'
'1/2+y, 1/2-x, 1/2+z'
'1/2-x, 1/2+y, 1/2-z'
'1/2+x, 1/2-y, 1/2-z'
'1/2+y, 1/2+x, 1/2-z'
'1/2-y, 1/2-x, 1/2-z'
'1/2-x, 1/2-y, 1/2-z'
'1/2+x, 1/2+y, 1/2-z'
'1/2+y, 1/2-x, 1/2-z'
'1/2-y, 1/2+x, 1/2-z'
'1/2+x, 1/2-y, 1/2+z'
'1/2-x, 1/2+y, 1/2+z'
'1/2-y, 1/2-x, 1/2+z'
'1/2+y, 1/2+x, 1/2+z'
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
Gd 0.00559(6) 0.0056 0.00924(6) 0.0000 0.0000 0.0000
Rh 0.00679(7) 0.0068 0.00587(6) 0.0000 0.0000 0.0000
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Gd 1.0 0.0000 0.0000 0.0000 0.00681(2) Uij
Rh 0.934(2) 0.5000 0.0000 0.2500 0.00648(2) Uij
C 1.0 0.5000 0.5000 0.0000 0.0065(4) Uij
B 1.0 0.0000 0.0000 0.3570(2) 0.0080(4) Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd -0.165 3.904 IntTabIV
Rh -1.118 0.919 IntTabIV
B 0.001 0.001 IntTabIV
C 0.003 0.002 IntTabIV
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 2 0
2 2 4
2 2 -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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C Gd C 1_555 1_555 17_445 90 no
Rh Gd Rh . 17_555 16_555 48.814(2) yes
Rh Gd Rh . 17_555 1_565 71.518(6) yes
Rh Gd C . 17_555 17_445 65.593(3) yes
B Rh B . . 26_555 105.13(5) yes
B Rh B . . 1_655 118.60(10) yes
Gd Rh B 17_555 . . 65.51(4) yes
Gd Rh B 17_555 . 26_555 84.96(6) yes
Rh Rh B 16_555 . . 52.56(3) yes
Rh Rh B 16_555 . 1_655 127.44(3) yes
Rh Rh Rh . 16_555 1_565 90 no
Gd C Gd . . 1_565 90 no
Gd C B . . 26_555 90 no
B C B . 17_445 10_556 180 no
Rh B Rh . 26_555 16_555 74.87(5) yes
Rh B Rh . 26_555 1_565 118.60(10) yes
Rh B C . 26_555 . 120.72(6) yes
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
Gd Gd 1_565 3.7491(3) yes
Gd Rh . 3.20780(10) yes
Gd B 26_555 3.0410(10) yes
Gd C . 2.6510(2) yes
Rh Rh 16_555 2.6510(2) yes
Rh B . 2.1810(10) yes
Rh C . 3.20780(10) yes
B C 17_445 1.489(3) yes
B B 10_556 2.977(5) yes
