Thermochromism, the Alexandrite Effect, and Dynamic Jahn-Teller Distortions in Ho2Cu(TeO3)2(SO4)2
Jian Lin; Kariem Diefenbach; Justin N. Cross; Jean-Marie Babo; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 52 (2013) 13278–13281; doi:10.1021/ic402432q

data_4336781
_publ_section_title
;
 Thermochromism, the Alexandrite Effect, and Dynamic Jahn-Teller
 Distortions in Ho2Cu(TeO3)2(SO4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13278
_journal_page_last               13281
_journal_paper_doi               10.1021/ic402432q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         Ho2Cu(TeO3)2(SO4)2
_chemical_formula_sum            'Cu Ho2 O14 S2 Te2'
_chemical_formula_weight         936.72
_chemical_name_common            'Holmium copper tellurite sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                62.604(2)
_cell_angle_beta                 73.937(3)
_cell_angle_gamma                85.210(3)
_cell_formula_units_Z            1
_cell_length_a                   5.1602(16)
_cell_length_b                   7.799(2)
_cell_length_c                   8.095(3)
_cell_measurement_reflns_used    1266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.470
_cell_measurement_theta_min      2.94
_cell_volume                     277.58(15)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3320
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    21.622
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    5.604
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             411
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.378
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_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/[\s^2^(Fo^2^)+(0.0212P)^2^+2.0379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                1226
_reflns_number_total             1266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402432q_si_002_2.cif
_cod_data_source_block           Ho2CuTe2S2O14_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'N/A' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4336781