Selective Crystal Growth and Structural, Optical, and Electronic Studies of Mn3Ta2O8.
Rickert, Karl; Pozzi, Eric A.; Khanal, Rabi; Onoue, Masatoshi; Trimarchi, Giancarlo; Medvedeva, Julia E.; Hersam, Mark C.; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.; Inorganic chemistry 54 (2015) 6513–6519; doi:10.1021/acs.inorgchem.5b00853

data_4343261
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0486P)^2^+40.3461P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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