Influence of Electronic vs. Steric Factors on the Solid-State Photochromic Performances of New Polyoxometalate/Spirooxazine and Spiropyran Hybrid Materials
Menet, Clotilde; Brault, Hélène Serier; OMS, OLIVIER; DOLBECQ, Anne; Marrot, Jérôme; Saad, Ali; Mialane, Pierre; Jobic, Stéphane; Deniard, Philippe; Dessapt, Rémi; RSC Adv.  (2015) –; doi:10.1039/C5RA15860E

data_7222128
_publ_section_title
;
 Influence of Electronic vs. Steric Factors on the Solid-State
 Photochromic Performances of New Polyoxometalate/Spirooxazine and
 Spiropyran Hybrid Materials
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA15860E
_journal_year                    2015
_chemical_formula_sum            'C41 H47.5 N4.5 O21 W6'
_chemical_formula_weight         2042.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-22 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6525(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4923(2)
_cell_length_b                   15.1018(3)
_cell_length_c                   16.1338(2)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.96
_cell_measurement_theta_min      2.42
_cell_volume                     2473.30(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.037
_diffrn_reflns_theta_min         1.876
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.3593
_refine_diff_density_max         1.375
_refine_diff_density_min         -2.491
_refine_diff_density_rms         0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+3.2809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6135
_reflns_number_total             7227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra15860e2.cif
_cod_data_source_block           SP2W6
_cod_original_formula_sum        'C41 H47.50 N4.50 O21 W6'
_cod_database_code               7222128
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.102
_shelx_estimated_absorpt_t_max   0.605
_exptl_absorpt_special_details   'Blessing, Acta Cryst. (1995) A51, 33-38'
_shelx_res_checksum              17280
_shelx_hkl_checksum              94130