#------------------------------------------------------------------------------
#$Date: 2015-07-08 23:42:27 +0300 (Wed, 08 Jul 2015) $
#$Revision: 141346 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343261.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_4343261
loop_
_publ_author_name
'Rickert, Karl'
'Pozzi, Eric A.'
'Khanal, Rabi'
'Onoue, Masatoshi'
'Trimarchi, Giancarlo'
'Medvedeva, Julia E.'
'Hersam, Mark C.'
'Van Duyne, Richard P.'
'Poeppelmeier, Kenneth R.'
_publ_section_title
;
 Selective Crystal Growth and Structural, Optical, and Electronic Studies
 of Mn3Ta2O8.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6513
_journal_page_last               6519
_journal_paper_doi               10.1021/acs.inorgchem.5b00853
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Mn3 O8 Ta2'
_chemical_formula_sum            'Mn3 O8 Ta2'
_chemical_formula_weight         654.72
_chemical_name_systematic        'Manganese (II) Tantalate'
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2133(4)
_cell_length_b                   11.2133(4)
_cell_length_c                   9.7723(3)
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.040
_cell_measurement_theta_min      2.765
_cell_volume                     1228.75(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1293
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7530
_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         30.040
_diffrn_reflns_theta_min         2.765
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    41.486
_exptl_absorpt_correction_T_max  0.035
_exptl_absorpt_correction_T_min  0.0042
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'Face-indexed absorption correction via XPREP'
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    7.078
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_preparation       'Optical floating zone synthesis'
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.247
_refine_diff_density_max         6.738
_refine_diff_density_min         -2.270
_refine_diff_density_rms         1.169
_refine_ls_extinction_coef       0.0080(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0486P)²+40.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                904
_reflns_number_total             904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00853_si_002.cif
_cod_data_source_block           axmto
_cod_depositor_comments          'Adding full bibliography for 4343261.cif.'
_cod_original_cell_volume        1228.75(10)
_cod_database_code               4343261
_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.
;
_shelx_estimated_absorpt_t_max   0.035
_shelx_estimated_absorpt_t_min   0.021
_olex2_refinement_description
;
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'Paratone oil on glass fiber'
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
Ta1 Ta 0.07762(4) 0.55617(3) 0.12974(3) 0.0083(3) Uani 1 1 d . . .
Mn3 Mn 0.0000 0.7500 -0.1250 0.0098(6) Uani 1 4 d S T P
Mn1 Mn -0.20209(13) 0.62940(13) 0.1531(2) 0.0128(3) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.7500 0.3750 0.0115(6) Uani 1 4 d S T P
O3 O -0.0589(5) 0.5522(6) 0.2493(6) 0.0110(11) Uani 1 1 d . . .
O4 O 0.1828(5) 0.4632(5) 0.2421(6) 0.0097(10) Uani 1 1 d . . .
O1 O 0.1290(5) 0.7009(6) 0.2098(6) 0.0104(11) Uani 1 1 d . . .
O2 O -0.0371(6) 0.6029(5) -0.0187(7) 0.0111(11) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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
Mn1 Ta1 Ta1 69.14(3) . 9_565
O3 Ta1 Ta1 92.16(19) . 9_565
O3 Ta1 Mn1 36.52(18) . .
O3 Ta1 O4 175.3(2) . 8_454
O3 Ta1 O2 86.3(3) . .
O3 Ta1 O2 96.9(3) . 9_565
O4 Ta1 Ta1 84.83(17) 8_454 9_565
O4 Ta1 Ta1 123.53(18) . 9_565
O4 Ta1 Mn1 138.79(17) 8_454 .
O4 Ta1 Mn1 133.65(17) . .
O4 Ta1 O3 97.4(3) . .
O4 Ta1 O4 87.3(2) . 8_454
O4 Ta1 O2 88.1(2) . 9_565
O4 Ta1 O2 82.7(2) 8_454 9_565
O4 Ta1 O2 161.5(3) . .
O1 Ta1 Ta1 143.15(19) . 9_565
O1 Ta1 Mn1 92.75(19) . .
O1 Ta1 O3 90.6(3) . .
O1 Ta1 O4 92.4(3) . .
O1 Ta1 O4 89.6(3) . 8_454
O1 Ta1 O2 105.7(2) . .
O1 Ta1 O2 172.3(3) . 9_565
O2 Ta1 Ta1 35.40(17) 9_565 9_565
O2 Ta1 Ta1 38.02(17) . 9_565
O2 Ta1 Mn1 50.7(2) . .
O2 Ta1 Mn1 92.38(17) 9_565 .
O2 Ta1 O4 89.2(3) . 8_454
O2 Ta1 O2 73.4(3) . 9_565
O2 Mn3 O2 117.2(4) 3_565 .
O2 Mn3 O2 105.75(18) 12_665 .
O2 Mn3 O2 105.75(18) 10_565 .
O2 Mn3 O2 105.75(18) 3_565 10_565
O2 Mn3 O2 117.2(4) 10_565 12_665
O2 Mn3 O2 105.75(18) 3_565 12_665
O3 Mn1 Ta1 33.95(17) . .
O3 Mn1 Ta1 125.2(2) 6_454 .
O3 Mn1 O3 158.4(3) 6_454 .
O3 Mn1 O4 84.3(2) . 15_455
O3 Mn1 O4 106.1(2) 6_454 15_455
O3 Mn1 O1 87.5(2) . 3_565
O3 Mn1 O1 82.2(2) 6_454 15_455
O3 Mn1 O1 119.4(3) . 15_455
O3 Mn1 O1 95.8(2) 6_454 3_565
O3 Mn1 O2 87.3(3) 6_454 .
O3 Mn1 O2 71.4(2) . .
O4 Mn1 Ta1 109.89(14) 15_455 .
O4 Mn1 O2 124.6(2) 15_455 .
O1 Mn1 Ta1 149.93(16) 15_455 .
O1 Mn1 Ta1 82.73(17) 3_565 .
O1 Mn1 O4 139.2(2) 3_565 15_455
O1 Mn1 O4 67.6(2) 15_455 15_455
O1 Mn1 O1 82.2(2) 3_565 15_455
O1 Mn1 O2 89.8(2) 3_565 .
O1 Mn1 O2 166.0(2) 15_455 .
O2 Mn1 Ta1 38.16(15) . .
O1 Mn2 O1 121.41(19) 10_566 .
O1 Mn2 O1 121.41(19) 3_565 10_566
O1 Mn2 O1 87.6(3) 12_666 10_566
O1 Mn2 O1 121.41(18) 12_666 3_565
O1 Mn2 O1 87.6(3) 3_565 .
O1 Mn2 O1 121.41(19) 12_666 .
Ta1 O3 Mn1 138.1(3) . 4_455
Ta1 O3 Mn1 109.5(3) . .
Mn1 O3 Mn1 108.1(3) 4_455 .
Ta1 O4 Ta1 145.3(3) . 2
Ta1 O4 Mn1 104.8(2) 2 15
Ta1 O4 Mn1 98.5(2) . 15
Ta1 O1 Mn1 140.4(3) . 3_565
Ta1 O1 Mn1 100.4(3) . 15
Ta1 O1 Mn2 108.2(3) . .
Mn1 O1 Mn1 97.8(2) 3_565 15
Mn1 O1 Mn2 102.4(3) 3_565 .
Mn2 O1 Mn1 100.7(2) . 15
Ta1 O2 Ta1 106.6(3) . 9_565
Ta1 O2 Mn1 106.3(3) 9_565 .
Ta1 O2 Mn1 91.1(3) . .
Mn3 O2 Ta1 118.1(3) . 9_565
Mn3 O2 Ta1 117.3(3) . .
Mn3 O2 Mn1 113.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ta1 Ta1 3.3236(7) 9_565
Ta1 Mn1 3.2502(15) .
Ta1 O3 1.926(6) .
Ta1 O4 1.919(6) .
Ta1 O4 2.034(6) 8_454
Ta1 O1 1.892(7) .
Ta1 O2 2.009(7) .
Ta1 O2 2.136(6) 9_565
Mn3 O2 1.994(6) .
Mn3 O2 1.994(6) 10_565
Mn3 O2 1.994(6) 3_565
Mn3 O2 1.994(6) 12_665
Mn1 O3 2.000(6) 6_454
Mn1 O3 2.052(6) .
Mn1 O4 2.488(6) 15_455
Mn1 O1 2.145(6) 3_565
Mn1 O1 2.455(6) 15_455
Mn1 O2 2.516(7) .
Mn2 O1 2.236(6) 12_666
Mn2 O1 2.236(6) 10_566
Mn2 O1 2.236(6) .
Mn2 O1 2.236(6) 3_565
O3 Mn1 2.000(6) 4_455
O4 Ta1 2.034(6) 2
O4 Mn1 2.488(6) 15
O1 Mn1 2.145(6) 3_565
O1 Mn1 2.455(6) 15
O2 Ta1 2.136(6) 9_565
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{84d3cb44-190c-4ff7-8fa3-c5a45ead8d8f} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{84d3cb44-190c-4ff7-8fa3-c5a45ead8d8f} '_publcif_info_datablock.publ_exptl'
