Smart Heterostructures for Tailoring the Optical Properties of Photochromic Hybrid Organic-Inorganic Polyoxometalates
Rémi Dessapt; Marie Gabard; Martine Bujoli-Doeuff; Philippe Deniard; Stéphane Jobic; Inorganic Chemistry 50 (2011) 8790–8796; doi:10.1021/ic200653d

data_4326207
_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        'Remi Dessapt'
_publ_section_title
;
 Smart Heterostructures for Tailoring the Optical Properties of
 Photochromic Hybrid Organic-Inorganic Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8790
_journal_page_last               8796
_journal_paper_doi               10.1021/ic200653d
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'Fe H6 Mo6 O24, 2(C6 H13 N2), 4(H2 O)'
_chemical_formula_sum            'C12 H40 Fe Mo6 N4 O28'
_chemical_formula_weight         1319.9
_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   geom
_audit_creation_method           'Jana2006 Version : 27/01/2010'
_audit_update_record
;
2010-04-01 # Formatted by publCIF
;
_cell_angle_alpha                76.731(9)
_cell_angle_beta                 83.603(7)
_cell_angle_gamma                84.950(7)
_cell_formula_units_Z            1
_cell_length_a                   8.1557(4)
_cell_length_b                   9.4304(12)
_cell_length_c                   11.6154(12)
_cell_measurement_reflns_used    7418
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      6.4
_cell_volume                     862.29(15)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32192
_diffrn_reflns_theta_full        34.87
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         6.4
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.6669
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'Jana2006 (Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.86
_refine_ls_extinction_coef       1500(700)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.28
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    48
_refine_ls_number_parameters     265
_refine_ls_number_reflns         7418
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.001936I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                5034
_reflns_number_total             7418
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200653d_si_002.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        862.30(15)
_cod_original_formula_sum        'C12 H40 Fe1 Mo6 N4 O28'
_cod_database_code               4326207
_cod_database_fobs_code          4326207