Spectroscopic and Structural Investigations Reveal the Signaling Mechanism of a Luminescent Molybdate Sensor
Vincent A. Corden; Anne-K. Duhme-Klair; Sarah Hostachy; Robin N. Perutz; Nicole Reddig; Hans-Christian Becker; Leif Hammarström; Inorganic Chemistry 50 (2011) 1105–1115; doi:10.1021/ic1019422

data_4324356
_publ_contact_author_address
;Department of Chemistry
University of York
York YO10 5DD
UK
;
_publ_contact_author_email       akd1@york.ac.uk
_publ_contact_author_fax         '01904 32 2516'
_publ_contact_author_name        'Anne-K. Duhme-Klair'
_publ_contact_author_phone       '01904 32 2587'
_publ_section_title
;
 Spectroscopic and Structural Investigations Reveal the Signaling
 Mechanism of a Luminescent Molybdate Sensor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1105
_journal_page_last               1115
_journal_paper_doi               10.1021/ic1019422
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C50 H32 Mo N8 O14 Re2, C2 H3 N, O2, 5(O)'
_chemical_formula_sum            'C52 H35 Mo N9 O21 Re2'
_chemical_formula_weight         1590.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.903(2)
_cell_angle_beta                 113.199(2)
_cell_angle_gamma                92.983(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3454(14)
_cell_length_b                   15.1335(16)
_cell_length_c                   16.1209(17)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.30
_cell_volume                     2848.5(5)
_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, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14029
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.541
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            orange
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_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.387
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                5486
_reflns_number_total             8379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019422_si_002.cif
_cod_data_source_block           akd0512m
_cod_database_code               4324356