Exploring the thermochromism of sulfite-embedded polyoxometalate capsules.
Tsunashima, Ryo; Long, De-Liang; Endo, Toru; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Cabrera, Raul Quesada; McMillan, Paul F.; Kögerler, Paul; Cronin, Leroy; Physical chemistry chemical physics : PCCP 13 (2011) 7295–7297; doi:10.1039/c1cp20074g

data_7206031
_publ_section_title
;
 Exploring the thermochromism of sulfite-embedded polyoxometalate
 capsules.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              7295
_journal_page_last               7297
_journal_paper_doi               10.1039/c1cp20074g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety
'(Mo18 O60 S2 4-), (Mo6 O19 2-), 6(C16 H36 N +)'
_chemical_formula_sum            'C96 H216 Mo24 N6 O79 S2'
_chemical_formula_weight         5085.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 90.6280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.0259(2)
_cell_length_b                   29.9732(2)
_cell_length_c                   23.9492(2)
_cell_measurement_reflns_used    171650
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.654
_cell_measurement_theta_min      1.50
_cell_volume                     15810.0(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w & \p scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            166381
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  0.6416
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_process_details
;
P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
(1965), 18, 1035-1038
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10024
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1881
_refine_ls_number_reflns         38126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.3095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                31567
_reflns_number_total             38126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cp20074g.txt
_cod_data_source_block           dl042k100
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7206031