Sulfonium Polyoxometalates: A New Class of Solid-State Photochromic Hybrid Organic-Inorganic Materials
Khadija Hakouk; Olivier Oms; Anne Dolbecq; Hani El Moll; Jérôme Marrot; Michel Evain; Florian Molton; Carole Duboc; Philippe Deniard; Stéphane Jobic; Pierre Mialane; Rémi Dessapt; Inorganic Chemistry 52 (2013) 555–557; doi:10.1021/ic302477p

data_4333645
_publ_contact_author_address
;Institut des Materiaux JeanRouxel,
 Universite de Nantes, CNRS, 2 rue de la, Houssiniere, BP 32229,44322 Nantes
;
_publ_contact_author_email       remi.dessapt@cnrs-imn.fr
_publ_contact_author_name        'Dessapt, Remi'
_publ_section_title
;
 Sulfonium Polyoxometalates: A New Class of Solid-State Photochromic
 Hybrid Organic-Inorganic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              555
_journal_page_last               557
_journal_paper_doi               10.1021/ic302477p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C12 H36 Mo8 O26 S4'
_chemical_formula_weight         1492.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-10-25 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.0818(12)
_cell_length_b                   20.8949(10)
_cell_length_c                   17.6748(7)
_cell_measurement_reflns_used    8697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.24
_cell_volume                     7663.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60924
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.9455
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         11162
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+37.8296P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                6266
_reflns_number_total             11162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302477p_si_002_2.cif
_cod_data_source_block           I
_cod_original_cell_volume        7663.2(6)
_cod_database_code               4333645