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_7233636
_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            'C44 H69 Al Mo6 N4 O30'
_chemical_formula_weight         1736.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.733(4)
_cell_angle_beta                 91.033(4)
_cell_angle_gamma                104.028(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8567(5)
_cell_length_b                   13.9952(9)
_cell_length_c                   14.8673(10)
_cell_measurement_reflns_used    13468
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      1.45
_cell_volume                     1503.16(18)
_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      293(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19531
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.214
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0840P)^2^+1.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                6660
_reflns_number_total             8641
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_original_cell_volume        1503.16(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233636