An Inorganic Chromophore Based on a Molecular Oxide Supported Metal Carbonyl Cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(μ3-OH)]9-
Chongchao Zhao; William Rodríguez-Córdoba; Alexey L. Kaledin; Ye Yang; Yurii V. Geletii; Tianquan Lian; Djamaladdin G. Musaev; Craig L. Hill; Inorganic Chemistry 52 (2013) 13490–13495; doi:10.1021/ic4018823

data_4336826
_publ_section_title
;
 An Inorganic Chromophore Based on a Molecular Oxide Supported Metal
 Carbonyl Cluster: [P2W17O61{Re(CO)3}3{ORb(H2O)}(\m3-OH)]9-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13490
_journal_page_last               13495
_journal_paper_doi               10.1021/ic4018823
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C9 H91 K0.9 O117 P2 Rb9.1 Re3 W17'
_chemical_formula_sum            'C9 H91 K0.9 O117 P2 Rb9.1 Re3 W17'
_chemical_formula_weight         6629.35
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.7220(10)
_cell_angle_beta                 83.8730(10)
_cell_angle_gamma                77.6240(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1263(10)
_cell_length_b                   14.3600(10)
_cell_length_c                   22.6164(16)
_cell_measurement_reflns_used    9156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.37
_cell_volume                     4086.7(5)
_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      293(2)
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            68532
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    33.774
_exptl_absorpt_correction_T_max  0.2830
_exptl_absorpt_correction_T_min  0.0477
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.894
_exptl_crystal_description       needle
_exptl_crystal_F_000             5198
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.065
_refine_diff_density_min         -6.081
_refine_diff_density_rms         0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         17984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+323.0435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                12925
_reflns_number_total             17984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4018823_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        4086.8(5)
_cod_database_code               4336826