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#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304360.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_4304360
loop_
_publ_author_name
'Qisheng Lin'
'Sven Lidin'
'John D. Corbett'
_publ_contact_author_address
;Dept. of Chem.
Iowa State University
Ames, IA, 50011
;
_publ_contact_author_email       jcorbett@iastate.edu
_publ_contact_author_name        'John D. Corbett'
_publ_section_title
;
Synthesis, Structure, and Bonding of Sc4MgxCu15-xGa~7.5 (x= 0, 0.5).
Two Incommensurately Modulated Scandium Substitution Derivatives of Cubic
Mg2Cu6Ga5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1020
_journal_page_last               1029
_journal_paper_doi               10.1021/ic701853c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Cu14.76 Ga7.51 Sc4'
_chemical_formula_weight         1640.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3138(17)
_cell_length_b                   21.729(4)
_cell_length_c                   8.2981(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1499.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4729
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    35.280
_exptl_crystal_density_diffrn    7.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2979
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0299
_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/[σ²(Fo²)+(0.0202P)²+39.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                943
_reflns_number_total             1041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701853c-file003.cif
_cod_data_source_block           cmmm
_cod_database_code               4304360
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-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_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 0.15886(9) 0.30650(3) 0.23384(9) 0.00876(18) Uani 1 1 d . . .
Cu2 Cu 0.22309(9) 0.07975(4) 0.22348(9) 0.00931(19) Uani 1 1 d . . .
Cu3 Cu 0.16585(14) 0.15706(6) 0.0000 0.0145(3) Uani 1 2 d S . .
Cu4 Cu 0.0000 0.5000 0.18655(19) 0.0116(3) Uani 1 4 d S . .
Cu5 Cu 0.0000 0.0000 0.2622(2) 0.0131(3) Uani 1 4 d S . .
Cu6 Cu 0.0000 0.06250(8) 0.0000 0.0146(4) Uani 1 4 d S . .
Cu7 Cu 0.0000 0.25908(14) 0.0000 0.0176(10) Uani 0.755(15) 4 d SP . .
Cu8 Cu 0.25730(19) 0.0000 0.0000 0.0098(3) Uani 1 4 d S . .
Ga1 Ga 0.24605(13) 0.13303(5) 0.5000 0.0125(2) Uani 1 2 d S . .
Ga2 Ga 0.0000 0.40506(4) 0.34819(12) 0.0098(2) Uani 1 2 d S . .
Ga3 Ga 0.5000 0.42808(6) 0.5000 0.0117(3) Uani 1 4 d S . .
Ga4 Ga 0.0000 0.30210(7) 0.5000 0.0128(3) Uani 1 4 d S . .
Ga5 Ga 0.2500 0.2500 0.5000 0.0070(3) Uani 1 4 d S . .
Ga6 Ga 0.2500 0.2500 0.0000 0.49(5) Uani 0.507(17) 4 d SP . .
Sc1 Sc 0.0000 0.18497(8) 0.2959(2) 0.0079(3) Uani 1 2 d S . .
Sc2 Sc 0.0000 0.38732(11) 0.0000 0.0090(5) Uani 1 4 d S . .
Sc3 Sc 0.2981(3) 0.0000 0.5000 0.0083(5) Uani 1 4 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Ga6 2.4180(8) . ?
Cu1 Cu3 2.5527(11) 13 ?
Cu1 Cu7 2.5634(15) . ?
Cu1 Ga4 2.5751(8) . ?
Cu1 Ga5 2.6380(8) . ?
Cu1 Cu1 2.6414(16) 12 ?
Cu1 Cu2 2.6610(12) 6 ?
Cu1 Ga1 2.6888(10) 13_556 ?
Cu1 Ga2 2.6891(12) . ?
Cu1 Cu1 2.8854(16) 6 ?
Cu1 Sc1 2.8885(10) 6 ?
Cu1 Sc2 2.9316(16) . ?
Cu2 Ga2 2.5456(9) 6 ?
Cu2 Cu3 2.5472(12) . ?
Cu2 Cu8 2.5540(8) . ?
Cu2 Cu5 2.5585(9) . ?
Cu2 Ga1 2.5772(10) . ?
Cu2 Cu6 2.6494(9) . ?
Cu2 Cu1 2.6610(12) 6 ?
Cu2 Cu4 2.8977(9) 5_545 ?
Cu2 Sc3 2.9422(10) . ?
Cu2 Ga3 2.9553(9) 13_556 ?
Cu2 Sc1 3.0048(15) . ?
Cu2 Sc2 3.0416(10) 13 ?
Cu3 Ga6 2.1373(14) . ?
Cu3 Cu6 2.475(2) . ?
Cu3 Cu2 2.5472(12) 10 ?
Cu3 Cu1 2.5527(11) 6 ?
Cu3 Cu1 2.5527(11) 13 ?
Cu3 Cu7 2.611(3) . ?
Cu3 Cu3 2.758(2) 3 ?
Cu3 Sc1 2.8806(17) 10 ?
Cu3 Sc1 2.8806(17) . ?
Cu3 Sc2 2.9407(15) 13 ?
Cu4 Ga2 2.4608(14) 2_565 ?
Cu4 Ga2 2.4608(14) . ?
Cu4 Cu8 2.5431(16) 5_455 ?
Cu4 Cu8 2.5431(16) 13 ?
Cu4 Sc2 2.897(2) . ?
Cu4 Sc2 2.897(2) 9_565 ?
Cu4 Cu2 2.8977(9) 16 ?
Cu4 Cu2 2.8977(9) 15_455 ?
Cu4 Cu2 2.8977(9) 6 ?
Cu4 Cu2 2.8977(9) 5_455 ?
Cu4 Sc3 3.0957(19) 13_556 ?
Cu4 Sc3 3.0957(19) 5_455 ?
Cu5 Ga3 2.5172(16) 13_556 ?
Cu5 Ga3 2.5172(16) 5_445 ?
Cu5 Cu2 2.5585(9) 2 ?
Cu5 Cu2 2.5585(9) 12 ?
Cu5 Cu2 2.5585(9) 11 ?
Cu5 Cu6 2.5648(18) 9 ?
Cu5 Cu6 2.5648(18) . ?
Cu5 Cu8 3.0511(17) 9 ?
Cu5 Cu8 3.0511(17) . ?
Cu5 Sc3 3.168(2) . ?
Cu5 Sc3 3.168(2) 9_556 ?
Cu6 Cu3 2.475(2) 3 ?
Cu6 Cu8 2.5339(17) 9 ?
Cu6 Cu8 2.5339(17) . ?
Cu6 Cu5 2.5648(18) 9 ?
Cu6 Cu2 2.6494(9) 3 ?
Cu6 Cu2 2.6494(9) 12 ?
Cu6 Cu2 2.6494(9) 10 ?
Cu6 Cu6 2.716(4) 9 ?
Cu7 Ga6 2.0878(5) 3 ?
Cu7 Ga6 2.0878(5) . ?
Cu7 Cu1 2.5634(15) 3 ?
Cu7 Cu1 2.5634(15) 10 ?
Cu7 Cu1 2.5634(15) 12 ?
Cu7 Cu3 2.611(3) 3 ?
Cu7 Sc2 2.787(4) . ?
Cu7 Sc1 2.936(2) 10 ?
Cu7 Sc1 2.936(2) . ?
Cu8 Cu6 2.5339(17) 9 ?
Cu8 Cu4 2.5431(16) 5_545 ?
Cu8 Cu4 2.5431(16) 13 ?
Cu8 Cu2 2.5540(9) 4 ?
Cu8 Cu2 2.5540(9) 11 ?
Cu8 Cu2 2.5540(9) 10 ?
Cu8 Cu5 3.0511(17) 9 ?
Cu8 Sc2 3.173(2) 13 ?
Cu8 Sc2 3.173(2) 5_545 ?
Ga1 Ga3 2.4388(13) 13_556 ?
Ga1 Ga4 2.5386(13) 13_556 ?
Ga1 Ga5 2.5420(12) . ?
Ga1 Cu2 2.5772(10) 10_556 ?
Ga1 Ga2 2.5941(11) 13_556 ?
Ga1 Ga2 2.5941(11) 6 ?
Ga1 Cu1 2.6888(10) 13_556 ?
Ga1 Cu1 2.6888(10) 6 ?
Ga1 Sc1 2.8857(15) . ?
Ga1 Sc1 2.8857(15) 10_556 ?
Ga1 Sc3 2.9228(12) . ?
Ga2 Ga2 2.519(2) 10_556 ?
Ga2 Cu2 2.5456(10) 15_455 ?
Ga2 Cu2 2.5456(10) 6 ?
Ga2 Ga4 2.5675(17) . ?
Ga2 Ga1 2.5940(11) 13_556 ?
Ga2 Ga1 2.5941(11) 15_455 ?
Ga2 Cu1 2.6891(12) 12 ?
Ga2 Sc2 2.9149(12) . ?
Ga2 Sc3 2.9430(16) 13_556 ?
Ga2 Sc3 2.9430(16) 5_455 ?
Ga3 Ga1 2.4388(13) 13_556 ?
Ga3 Ga1 2.4388(13) 15 ?
Ga3 Cu5 2.5172(16) 13_556 ?
Ga3 Cu5 2.5172(16) 5 ?
Ga3 Sc3 2.930(2) 5 ?
Ga3 Sc3 2.930(2) 13_556 ?
Ga3 Cu2 2.9553(9) 8_556 ?
Ga3 Cu2 2.9553(9) 6 ?
Ga3 Cu2 2.9553(9) 15 ?
Ga3 Cu2 2.9553(9) 13_556 ?
Ga3 Sc1 2.984(2) 6 ?
Ga3 Sc1 2.984(2) 13_556 ?
Ga4 Ga5 2.3668(8) 3_556 ?
Ga4 Ga5 2.3668(8) . ?
Ga4 Ga1 2.5386(14) 13_556 ?
Ga4 Ga1 2.5386(13) 15_455 ?
Ga4 Ga2 2.5675(17) 10_556 ?
Ga4 Cu1 2.5751(9) 10_556 ?
Ga4 Cu1 2.5751(8) 12 ?
Ga4 Cu1 2.5751(9) 3_556 ?
Ga4 Sc1 3.057(2) . ?
Ga4 Sc1 3.057(2) 10_556 ?
Ga5 Ga4 2.3668(8) 13_556 ?
Ga5 Ga1 2.5420(12) 13_556 ?
Ga5 Cu1 2.6380(8) 6 ?
Ga5 Cu1 2.6380(8) 10_556 ?
Ga5 Cu1 2.6380(8) 13_556 ?
Ga5 Sc1 3.0307(13) . ?
Ga5 Sc1 3.0307(13) 13_556 ?
Ga5 Sc1 3.0307(13) 10_556 ?
Ga5 Sc1 3.0307(13) 6 ?
Ga6 Cu7 2.0878(5) 13 ?
Ga6 Cu3 2.1373(14) 13 ?
Ga6 Cu1 2.4180(8) 13 ?
Ga6 Cu1 2.4180(8) 6 ?
Ga6 Cu1 2.4180(8) 10 ?
Sc1 Cu3 2.8806(17) 3 ?
Sc1 Ga1 2.8857(15) 3_556 ?
Sc1 Cu1 2.8885(10) 15_455 ?
Sc1 Cu1 2.8885(10) 6 ?
Sc1 Ga3 2.984(2) 13_556 ?
Sc1 Cu1 2.9972(17) 12 ?
Sc1 Cu2 3.0048(15) 12 ?
Sc2 Cu4 2.897(2) 9_565 ?
Sc2 Ga2 2.9149(12) 10 ?
Sc2 Cu1 2.9316(16) 3 ?
Sc2 Cu1 2.9316(16) 10 ?
Sc2 Cu1 2.9316(16) 12 ?
Sc2 Cu3 2.9407(15) 15_455 ?
Sc2 Cu3 2.9407(15) 13 ?
Sc2 Cu2 3.0416(10) 6 ?
Sc3 Ga1 2.9228(12) 11 ?
Sc3 Ga3 2.930(2) 5_445 ?
Sc3 Ga3 2.930(2) 13_556 ?
Sc3 Cu2 2.9422(10) 11 ?
Sc3 Cu2 2.9422(10) 10_556 ?
Sc3 Cu2 2.9422(10) 4_556 ?
Sc3 Ga2 2.9430(16) 13_556 ?
Sc3 Ga2 2.9430(16) 6 ?
Sc3 Ga2 2.9430(16) 5_545 ?
Sc3 Ga2 2.9430(16) 14_546 ?
