New photoresponsive charge-transfer spiropyran/polyoxometalate assemblies with highly tunable optical properties
Khadija Hakouk; Olivier Oms; Anne Dolbecq; Jerome Marrot; Ali Saad; Pierre Mialane; Houda El Bekkachi; Stephane Jobic; Philippe Deniard; Remi Dessapt; Journal of Materials Chemistry C 2 (2014) 1628–1641; doi:10.1039/C3TC31992J

data_7233637
_publ_section_title
;
 New photoresponsive charge-transfer spiropyran/polyoxometalate assemblies
 with highly tunable optical properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1628
_journal_page_last               1641
_journal_paper_doi               10.1039/C3TC31992J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C41 H47.5 Mo6 N4.5 O21'
_chemical_formula_weight         1515.0
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.513(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.438(2)
_cell_length_b                   15.074(3)
_cell_length_c                   16.129(3)
_cell_measurement_reflns_used    11407
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.41
_cell_measurement_theta_min      1.88
_cell_volume                     2456.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      273(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.41
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.4549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                5145
_reflns_number_total             7093
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1000006.cif
_cod_data_source_block           PCOD1000006
_cod_original_cell_volume        2456.8(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7233637