Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized Mo3Q4 (Q = S, Se) Clusters
Narcis Avarvari; Kaplan Kiracki; Rosa Llusar; Victor Polo; Ivan Sorribes; Cristian Vicent; Inorganic Chemistry 49 (2010) 1894–1904; doi:10.1021/ic902244m

data_4314887
_publ_contact_author             'Cristian Vicent'
_publ_contact_author_address
;
 Serveis Centrals d'Instrumentaci\'oU Cient\'ifica, Universitat Jaume I,
 12071, Castell\'o, Spain
;
_publ_contact_author_email       barrera@sg.uji.es
_publ_contact_author_phone       '+34 964 387344'
_publ_section_title
;
 Hybrid Organic/Inorganic Complexes Based on Electroactive
 Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C3-Symmetrized
 Mo3Q4 (Q = S, Se) Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1894
_journal_page_last               1904
_journal_paper_doi               10.1021/ic902244m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C101 H90 Cl5 F6 Mo3 O P7 S12 Se4'
_chemical_formula_weight         2816.15
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                97.207(3)
_cell_angle_beta                 104.872(3)
_cell_angle_gamma                112.674(3)
_cell_formula_units_Z            2
_cell_length_a                   14.126(2)
_cell_length_b                   17.742(3)
_cell_length_c                   27.004(4)
_cell_measurement_reflns_used    1021
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.664
_cell_measurement_theta_min      2.376
_cell_volume                     5841.4(16)
_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, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    2.042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.743426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         20542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0798P)^2^+4.9250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                14929
_reflns_number_total             20542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902244m_si_002_2.cif
_cod_data_source_block           '[2]PF6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5841.3(15)
_cod_database_code               4314887