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_4328348
_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            'C20 H44 Mo12 N4 Na2 O65 P8 Rb5'
_chemical_formula_weight         3252.96
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.919(2)
_cell_angle_beta                 72.729(2)
_cell_angle_gamma                80.883(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0671(16)
_cell_length_b                   16.3128(16)
_cell_length_c                   20.8626(19)
_cell_measurement_reflns_used    10987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      1.31
_cell_volume                     4976.0(8)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.2092
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38416
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    4.118
_exptl_absorpt_correction_T_max  0.6835
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3086
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.384
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         27665
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.671
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                10173
_reflns_number_total             27665
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202299d_si_002_1.cif
_cod_data_source_block           Mo12_Ale_1C
_cod_depositor_comments
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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_database_code               4328348