#------------------------------------------------------------------------------
#$Date: 2018-01-31 02:16:12 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/71/4127111.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_4127111
loop_
_publ_author_name
'Galley, Shane S.'
'Arico, Alexandra A.'
'Lee, Tsung-Han'
'Deng, Xiaoyu'
'Yao, Yong-Xin'
'Sperling, Joseph M.'
'Proust, Vanessa'
'Storbeck, Julia S.'
'Dobrosavljevic, Vladimir'
'Neu, Jennifer N.'
'Siegrist, Theo'
'Baumbach, Ryan E.'
'Albrecht-Schmitt, Thomas E'
'Kaltsoyannis, Nikolas'
'Lanatà, Nicola'
_publ_section_title
;
 Uncovering the Origin of Divergence in the CsM(CrO4)2 (M = La, Pr, Nd,
 Sm, Eu; Am) Family through Examination of the Chemical Bonding in a
 Molecular Cluster and by Band Structure Analysis.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09474
_journal_year                    2018
_chemical_formula_moiety         'Am Cr2 O8, Cs'
_chemical_formula_sum            'Am Cr2 Cs O8'
_chemical_formula_weight         607.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 98.691(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1759(11)
_cell_length_b                   5.5211(6)
_cell_length_c                   7.7323(9)
_cell_measurement_reflns_used    5828
_cell_measurement_temperature    137(2)
_cell_measurement_theta_max      27.529
_cell_measurement_theta_min      2.245
_cell_volume                     387.23(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex2 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2016/6 (Sheldrick, 2015, 2016), 
SHELXLE Rev714 (Hübschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      137(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII CCD diffractometer'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5511
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.245
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    17.199
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.214
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0206P)²+3.5442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                864
_reflns_number_total             893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09474_si_001.cif
_cod_data_source_block           b_a
_cod_database_code               4127111
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Am1 Am 1.000000 0.90582(4) 0.250000 0.00552(9) Uani 1 2 d S T P
Cs1 Cs 0.500000 0.82365(8) 0.250000 0.01143(12) Uani 1 2 d S T P
Cr1 Cr 0.78174(9) 0.33173(15) 0.31924(10) 0.00641(17) Uani 1 1 d . . .
O1 O 0.6331(4) 0.3205(7) 0.4059(5) 0.0111(7) Uani 1 1 d . . .
O2 O 0.9284(4) 0.2109(7) 0.4491(5) 0.0090(7) Uani 1 1 d . . .
O3 O 0.8157(4) 0.6145(7) 0.2687(5) 0.0101(7) Uani 1 1 d . . .
O4 O 0.7668(4) 0.1515(7) 0.1489(5) 0.0105(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Am Am -7.8986 4.5125 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Am1 O3 93.79(19) . 2_755
O3 Am1 O2 77.47(13) . 4_565
O3 Am1 O2 81.45(13) 2_755 4_565
O3 Am1 O2 81.45(13) . 3_766
O3 Am1 O2 77.47(13) 2_755 3_766
O2 Am1 O2 148.96(18) 4_565 3_766
O3 Am1 O2 99.71(13) . 1_565
O3 Am1 O2 140.85(12) 2_755 1_565
O2 Am1 O2 137.29(14) 4_565 1_565
O2 Am1 O2 68.59(14) 3_766 1_565
O3 Am1 O2 140.85(12) . 2_765
O3 Am1 O2 99.71(13) 2_755 2_765
O2 Am1 O2 68.59(14) 4_565 2_765
O2 Am1 O2 137.29(14) 3_766 2_765
O2 Am1 O2 92.61(18) 1_565 2_765
O3 Am1 O4 156.97(13) . 2_765
O3 Am1 O4 78.78(12) 2_755 2_765
O2 Am1 O4 122.11(12) 4_565 2_765
O2 Am1 O4 75.68(12) 3_766 2_765
O2 Am1 O4 74.52(12) 1_565 2_765
O2 Am1 O4 62.18(12) 2_765 2_765
O3 Am1 O4 78.78(12) . 1_565
O3 Am1 O4 156.97(13) 2_755 1_565
O2 Am1 O4 75.68(12) 4_565 1_565
O2 Am1 O4 122.11(12) 3_766 1_565
O2 Am1 O4 62.18(12) 1_565 1_565
O2 Am1 O4 74.52(12) 2_765 1_565
O4 Am1 O4 115.86(17) 2_765 1_565
O3 Am1 Cr1 171.99(9) . 2_765
O3 Am1 Cr1 91.05(9) 2_755 2_765
O2 Am1 Cr1 97.00(9) 4_565 2_765
O2 Am1 Cr1 105.86(9) 3_766 2_765
O2 Am1 Cr1 80.35(9) 1_565 2_765
O2 Am1 Cr1 31.55(9) 2_765 2_765
O4 Am1 Cr1 30.77(9) 2_765 2_765
O4 Am1 Cr1 94.33(9) 1_565 2_765
O3 Am1 Cr1 91.05(9) . 1_565
O3 Am1 Cr1 171.99(9) 2_755 1_565
O2 Am1 Cr1 105.86(9) 4_565 1_565
O2 Am1 Cr1 97.00(9) 3_766 1_565
O2 Am1 Cr1 31.55(9) 1_565 1_565
O2 Am1 Cr1 80.35(9) 2_765 1_565
O4 Am1 Cr1 94.33(9) 2_765 1_565
O4 Am1 Cr1 30.77(9) 1_565 1_565
Cr1 Am1 Cr1 84.87(3) 2_765 1_565
O3 Am1 Cr1 14.13(9) . .
O3 Am1 Cr1 80.72(9) 2_755 .
O2 Am1 Cr1 80.88(9) 4_565 .
O2 Am1 Cr1 73.47(9) 3_766 .
O2 Am1 Cr1 106.68(9) 1_565 .
O2 Am1 Cr1 148.92(9) 2_765 .
O4 Am1 Cr1 145.92(9) 2_765 .
O4 Am1 Cr1 92.90(9) 1_565 .
Cr1 Am1 Cr1 171.712(17) 2_765 .
Cr1 Am1 Cr1 103.42(2) 1_565 .
O3 Am1 Cr1 80.72(9) . 2_755
O3 Am1 Cr1 14.13(9) 2_755 2_755
O2 Am1 Cr1 73.47(9) 4_565 2_755
O2 Am1 Cr1 80.88(9) 3_766 2_755
O2 Am1 Cr1 148.92(9) 1_565 2_755
O2 Am1 Cr1 106.68(9) 2_765 2_755
O4 Am1 Cr1 92.90(9) 2_765 2_755
O4 Am1 Cr1 145.92(9) 1_565 2_755
Cr1 Am1 Cr1 103.42(2) 2_765 2_755
Cr1 Am1 Cr1 171.712(18) 1_565 2_755
Cr1 Am1 Cr1 68.29(3) . 2_755
O3 Cs1 O3 136.28(14) 2_655 .
O3 Cs1 O1 130.10(10) 2_655 1_565
O3 Cs1 O1 90.07(10) . 1_565
O3 Cs1 O1 90.07(10) 2_655 2_665
O3 Cs1 O1 130.10(10) . 2_665
O1 Cs1 O1 59.91(14) 1_565 2_665
O3 Cs1 O1 109.90(10) 2_655 4_565
O3 Cs1 O1 58.25(10) . 4_565
O1 Cs1 O1 111.07(11) 1_565 4_565
O1 Cs1 O1 94.17(9) 2_665 4_565
O3 Cs1 O1 58.25(10) 2_655 3_666
O3 Cs1 O1 109.90(10) . 3_666
O1 Cs1 O1 94.17(9) 1_565 3_666
O1 Cs1 O1 111.07(11) 2_665 3_666
O1 Cs1 O1 151.11(14) 4_565 3_666
O3 Cs1 O1 89.71(10) 2_655 .
O3 Cs1 O1 50.05(10) . .
O1 Cs1 O1 120.40(12) 1_565 .
O1 Cs1 O1 179.69(7) 2_665 .
O1 Cs1 O1 85.71(8) 4_565 .
O1 Cs1 O1 68.97(11) 3_666 .
O3 Cs1 O1 50.05(10) 2_655 2_655
O3 Cs1 O1 89.71(10) . 2_655
O1 Cs1 O1 179.69(7) 1_565 2_655
O1 Cs1 O1 120.40(12) 2_665 2_655
O1 Cs1 O1 68.97(11) 4_565 2_655
O1 Cs1 O1 85.71(8) 3_666 2_655
O1 Cs1 O1 59.29(14) . 2_655
O3 Cs1 O4 158.89(10) 2_655 1_565
O3 Cs1 O4 58.92(10) . 1_565
O1 Cs1 O4 49.06(10) 1_565 1_565
O1 Cs1 O4 71.67(10) 2_665 1_565
O1 Cs1 O4 62.55(10) 4_565 1_565
O1 Cs1 O4 137.74(10) 3_666 1_565
O1 Cs1 O4 108.51(10) . 1_565
O1 Cs1 O4 130.93(10) 2_655 1_565
O3 Cs1 O4 58.92(10) 2_655 2_665
O3 Cs1 O4 158.89(10) . 2_665
O1 Cs1 O4 71.67(10) 1_565 2_665
O1 Cs1 O4 49.06(10) 2_665 2_665
O1 Cs1 O4 137.74(10) 4_565 2_665
O1 Cs1 O4 62.55(10) 3_666 2_665
O1 Cs1 O4 130.93(10) . 2_665
O1 Cs1 O4 108.52(10) 2_655 2_665
O4 Cs1 O4 111.94(14) 1_565 2_665
O3 Cs1 O4 123.90(10) 2_655 4_566
O3 Cs1 O4 58.03(9) . 4_566
O1 Cs1 O4 58.21(9) 1_565 4_566
O1 Cs1 O4 117.47(9) 2_665 4_566
O1 Cs1 O4 115.01(9) 4_565 4_566
O1 Cs1 O4 66.17(9) 3_666 4_566
O1 Cs1 O4 62.83(9) . 4_566
O1 Cs1 O4 121.48(9) 2_655 4_566
O4 Cs1 O4 75.34(8) 1_565 4_566
O4 Cs1 O4 102.17(8) 2_665 4_566
O3 Cs1 O4 58.03(9) 2_655 3_665
O3 Cs1 O4 123.90(10) . 3_665
O1 Cs1 O4 117.47(9) 1_565 3_665
O1 Cs1 O4 58.21(9) 2_665 3_665
O1 Cs1 O4 66.17(9) 4_565 3_665
O1 Cs1 O4 115.01(9) 3_666 3_665
O1 Cs1 O4 121.48(9) . 3_665
O1 Cs1 O4 62.83(9) 2_655 3_665
O4 Cs1 O4 102.17(8) 1_565 3_665
O4 Cs1 O4 75.34(8) 2_665 3_665
O4 Cs1 O4 175.67(12) 4_566 3_665
O1 Cr1 O4 109.8(2) . .
O1 Cr1 O3 109.7(2) . .
O4 Cr1 O3 112.32(19) . .
O1 Cr1 O2 112.73(19) . .
O4 Cr1 O2 101.54(19) . .
O3 Cr1 O2 110.61(19) . .
O1 Cr1 Am1 129.46(14) . 1_545
O4 Cr1 Am1 52.80(13) . 1_545
O3 Cr1 Am1 120.82(14) . 1_545
O2 Cr1 Am1 49.02(13) . 1_545
O1 Cr1 Cs1 58.35(14) . .
O4 Cr1 Cs1 110.76(14) . .
O3 Cr1 Cs1 55.20(13) . .
O2 Cr1 Cs1 147.64(13) . .
Am1 Cr1 Cs1 162.25(3) 1_545 .
O1 Cr1 Cs1 55.15(14) . 1_545
O4 Cr1 Cs1 57.73(14) . 1_545
O3 Cr1 Cs1 144.52(14) . 1_545
O2 Cr1 Cs1 104.84(13) . 1_545
Am1 Cr1 Cs1 82.12(2) 1_545 1_545
Cs1 Cr1 Cs1 94.32(2) . 1_545
O1 Cr1 Am1 125.73(14) . .
O4 Cr1 Am1 111.83(14) . .
O3 Cr1 Am1 20.38(13) . .
O2 Cr1 Am1 91.35(13) . .
Am1 Cr1 Am1 103.42(2) 1_545 .
Cs1 Cr1 Am1 75.119(18) . .
Cs1 Cr1 Am1 161.97(2) 1_545 .
O1 Cr1 Am1 89.40(14) . 3_766
O4 Cr1 Am1 117.24(14) . 3_766
O3 Cr1 Am1 115.78(14) . 3_766
O2 Cr1 Am1 24.17(13) . 3_766
Am1 Cr1 Am1 68.640(16) 1_545 3_766
Cs1 Cr1 Am1 129.11(2) . 3_766
Cs1 Cr1 Am1 97.149(19) 1_545 3_766
Am1 Cr1 Am1 100.854(19) . 3_766
Cr1 O1 Cs1 100.20(17) . 1_545
Cr1 O1 Cs1 144.3(2) . 3_666
Cs1 O1 Cs1 85.83(9) 1_545 3_666
Cr1 O1 Cs1 96.26(16) . .
Cs1 O1 Cs1 120.40(12) 1_545 .
Cs1 O1 Cs1 111.03(11) 3_666 .
Cr1 O1 Am1 67.81(13) . 3_766
Cs1 O1 Am1 102.22(10) 1_545 3_766
Cs1 O1 Am1 76.48(8) 3_666 3_766
Cs1 O1 Am1 136.82(11) . 3_766
Cr1 O2 Am1 139.1(2) . 3_766
Cr1 O2 Am1 99.43(16) . 1_545
Am1 O2 Am1 111.41(14) 3_766 1_545
Cr1 O3 Am1 145.5(2) . .
Cr1 O3 Cs1 98.90(16) . .
Am1 O3 Cs1 114.66(14) . .
Cr1 O4 Am1 96.43(17) . 1_545
Cr1 O4 Cs1 96.87(16) . 1_545
Am1 O4 Cs1 104.99(12) 1_545 1_545
Cr1 O4 Cs1 128.43(18) . 3_665
Am1 O4 Cs1 134.81(14) 1_545 3_665
Cs1 O4 Cs1 77.83(8) 1_545 3_665
Cr1 O4 Am1 132.37(18) . 3_765
Am1 O4 Am1 71.03(9) 1_545 3_765
Cs1 O4 Am1 130.63(11) 1_545 3_765
Cs1 O4 Am1 73.79(7) 3_665 3_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Am1 O3 2.354(4) .
Am1 O3 2.354(4) 2_755
Am1 O2 2.408(4) 4_565
Am1 O2 2.408(4) 3_766
Am1 O2 2.438(4) 1_565
Am1 O2 2.438(4) 2_765
Am1 O4 2.554(4) 2_765
Am1 O4 2.554(4) 1_565
Am1 Cr1 3.1861(9) 2_765
Am1 Cr1 3.1861(9) 1_565
Am1 Cr1 3.8299(9) .
Am1 Cr1 3.8299(9) 2_755
Cs1 O3 3.102(4) 2_655
Cs1 O3 3.102(4) .
Cs1 O1 3.166(4) 1_565
Cs1 O1 3.166(4) 2_665
Cs1 O1 3.191(4) 4_565
Cs1 O1 3.191(4) 3_666
Cs1 O1 3.196(4) .
Cs1 O1 3.196(4) 2_655
Cs1 O4 3.234(4) 1_565
Cs1 O4 3.234(4) 2_665
Cs1 O4 3.639(4) 4_566
Cs1 O4 3.639(4) 3_665
Cr1 O1 1.609(4) .
Cr1 O4 1.640(4) .
Cr1 O3 1.650(4) .
Cr1 O2 1.690(4) .
