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_4328351
_publ_contact_author
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      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
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_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
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 Tuning the Photochromic Properties of Molybdenum Bisphosphonate
 Polyoxometalates
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_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 H22 Mo6 N2 O47.5 P4 Rb0.75'
_chemical_formula_weight         1693.92
_chemical_name_systematic
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 ?
;
_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                   18.409(14)
_cell_length_b                   16.856(13)
_cell_length_c                   36.26(3)
_cell_measurement_reflns_used    19367
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.12
_cell_volume                     11252(15)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCDC 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  0.1763
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47041
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    2.163
_exptl_absorpt_correction_T_max  0.6715
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6526
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.284
_refine_ls_extinction_coef       0.00039(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         8776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1447
_refine_ls_R_factor_gt           0.0906
_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^)+(0.1602P)^2^+31.8936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2486
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                5423
_reflns_number_total             8776
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202299d_si_002_4.cif
_cod_data_source_block           Mo12_Ale_1Ca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_original_cell_volume        11252(14)
_cod_original_formula_sum        'C10 H22 Mo6 N2 O47.50 P4 Rb0.75'
_cod_database_code               4328351