Mn3+ in Trigonal Bipyramidal Coordination: A New Blue Chromophore
Andrew E. Smith; Hiroshi Mizoguchi; Kris Delaney; Nicola A. Spaldin; Arthur W. Sleight; M. A. Subramanian; Journal of the American Chemical Society 131 (2009) 17084–17086; doi:10.1021/ja9080666

data_4105420
_publ_section_title
;
 Mn3+ in Trigonal Bipyramidal Coordination: A New Blue Chromophore
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17084
_journal_page_last               17086
_journal_paper_doi               10.1021/ja9080666
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'In0.37 Mn0.63 O3 Y'
_chemical_formula_weight         214.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c 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                120.00
_cell_formula_units_Z            6
_cell_length_a                   6.1709(6)
_cell_length_b                   6.1709(6)
_cell_length_c                   11.770(2)
_cell_measurement_temperature    173(2)
_cell_volume                     388.15(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3766
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    28.267
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.3322
_exptl_crystal_density_diffrn    5.437
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.35(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.808
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+1.6902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                307
_reflns_number_total             363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9080666_si_002.cif
_cod_data_source_block           mrr27p63cm_splitiso2101
_cod_original_cell_volume        388.17(9)
_cod_database_code               4105420