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#$Date: 2021-03-31 11:24:00 +0300 (Wed, 31 Mar 2021) $
#$Revision: 263482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561378.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_1561378
loop_
_publ_author_name
'Oswald, Iain W.H.'
'Gourdon, Olivier'
'Bekins, Amy'
'Evans, Jess'
'Treadwell, LaRico J.'
'Chan, Julia Y.'
'Macaluso, Robin T.'
_publ_section_title
;
 Er1.33Pt3Ga8: A modulated variant of the Er4Pt9Al24-structure type
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              161
_journal_page_last               167
_journal_paper_doi               10.1016/j.jssc.2016.04.009
_journal_volume                  242
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_sum            'Er0.341 Ga2.005 Pt0.75'
_chemical_formula_weight         343.1
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.010(2)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   7.4879(2)
_cell_length_b                   12.9612(3)
_cell_length_c                   13.1060(4)
_cell_measurement_reflns_used    6136
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      3.2
_cell_volume                     1248.55(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  JANA2006
_diffrn_ambient_temperature      297
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa D8 Quest CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'I\mS microfocus tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34559
_diffrn_reflns_theta_full        32.82
_diffrn_reflns_theta_max         33.54
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    89.175
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    10.9526
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             3452
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_ls_extinction_coef       390(20)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.37
_refine_ls_goodness_of_fit_ref   2.93
_refine_ls_number_constraints    0
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                1711
_reflns_number_total             2426
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            JSSC-2016-242-161.cif
_cod_data_source_block           I
_cod_database_code               1561378
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 -x,-y,-z
4 x,-y,z
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1-1 Er 0.26894(13) 0 0.80769(7) Uani 0.0033(3) 4 0.9068 d . . .
Er1-2 Er 0.26954(16) 0.33336(9) 0.80838(10) Uani 0.0104(4) 8 0.5695 d . . .
Pt1-1 Pt 0 0 0 Uani 0.0064(3) 2 1 d . . .
Pt1-2 Pt 0 0.33441(6) 0 Uani 0.0062(2) 4 1 d . . .
Pt2-1 Pt 0.11698(10) 0 0.35991(6) Uani 0.0066(2) 4 1 d . . .
Pt2-2 Pt 0.12173(8) 0.33498(4) 0.36071(4) Uani 0.00652(18) 8 1 d . . .
Ga2-1 Ga 0.1860(3) 0 0.55638(17) Uani 0.0077(6) 4 1 d . . .
Ga2-2 Ga 0.1866(2) 0.33304(12) 0.55988(13) Uani 0.0076(5) 8 1 d . . .
Ga1_1-1 Ga 0.3737(5) 0.2307(3) 0.8167(3) Uani 0.0069(10) 8 0.4618 d . . .
Ga1_1-2 Ga 0.3752(5) 0.5648(3) 0.8170(3) Uani 0.0054(10) 8 0.449 d . . .
Ga1_1-3 Ga 0.387(4) 0.8950(19) 0.8232(18) Uani 0.025(8) 8 0.0808 d . . .
Ga1_2-1 Ga 0.928(6) 0 0.179(3) Uani 0.098(18) 4 0.1371 d . . .
Ga1_2-2 Ga 0.9328(5) 0.3341(3) 0.1833(3) Uani 0.0060(10) 8 0.4545 d . . .
Ga3-1 Ga 0.8517(2) 0.16578(11) 0.05870(13) Uani 0.0056(4) 8 1 d . . .
Ga3-2 Ga 0.8554(3) 0.5 0.05953(19) Uani 0.0093(7) 4 1 d . . .
Ga4-1 Ga 0.9430(2) 0.16746(12) 0.32713(14) Uani 0.0090(5) 8 1 d . . .
Ga4-2 Ga 0.9411(3) 0.5 0.32757(18) Uani 0.0079(7) 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er -0.2586 4.9576 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ga 0.2307 1.6083 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pt -1.7033 8.3905 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
