Tuning the Photochromic Properties of Molybdenum Bisphosphonate Polyoxometalates
Hani El Moll; Anne Dolbecq; Israël Martyr Mbomekalle; Jérôme Marrot; Philippe Deniard; Rémi Dessapt; Pierre Mialane; Inorganic Chemistry 51 (2012) 2291–2302; doi:10.1021/ic202299d

data_4328352
_publ_contact_author
;
      Dr P. Mialane
      Institut Lavoisier, IREM, UMR CNRS 8180
      Universit\'e de Versailles Saint-Quentin-en-Yvelines
      45 Avenue des Etats Unis
      78035 Versailles cedex
      France
;
_publ_contact_author_email       mialane@chimie.uvsq.fr
_publ_contact_author_fax         '(33) 1 39 25 43 81'
_publ_contact_author_phone       '(33) 1 39 25 43 83'
_publ_section_title
;
 Tuning the Photochromic Properties of Molybdenum Bisphosphonate
 Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2291
_journal_page_last               2302
_journal_paper_doi               10.1021/ic202299d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C10 H53.5 Cs1.25 K Mo6 N5.75 O39.25 P4'
_chemical_formula_weight         1787.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.8861(4)
_cell_length_b                   17.0627(4)
_cell_length_c                   31.6438(7)
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.21
_cell_volume                     10197.1(4)
_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_detector_area_resol_mean 512x512
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            136489
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.262
_refine_diff_density_min         -3.484
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         14871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+125.3508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                12791
_reflns_number_total             14871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202299d_si_002_5.cif
_cod_data_source_block           Mo6_Ale_1Cb
_cod_original_formula_sum        'C10 H53.50 Cs1.25 K Mo6 N5.75 O39.25 P4'
_cod_database_code               4328352