A molecular Mo4Bi4 framework composed exclusively of unsupported metal-metal bonds
Christina Knispel; Christian Limberg; Carolin Tschersich; Chem.Commun. 47 (2011) 10794–; doi:10.1039/c1cc14616e

data_7106897
_publ_section_title
;
 A molecular Mo4Bi4 framework composed exclusively of unsupported
 metal-metal bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              10794
_journal_paper_doi               10.1039/c1cc14616e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C48 H54 Bi4 Mo4 O2, C7 H8'
_chemical_formula_sum            'C55 H62 Bi4 Mo4 O2'
_chemical_formula_weight         1974.73
_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                106.590(5)
_cell_angle_beta                 94.813(5)
_cell_angle_gamma                100.864(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7041(4)
_cell_length_b                   12.8566(8)
_cell_length_c                   13.6517(8)
_cell_measurement_reflns_used    22428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      3.33
_cell_volume                     1258.97(13)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Stoe IPDS-2t diffractometer'
_diffrn_measurement_method       '\w-rotation,\w-incr.=1\%,263 exposures'
_diffrn_radiation_collimation    '0.5 mm diameter monocapillary'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'long fine focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14759
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.928
_exptl_absorpt_correction_T_max  0.5223
_exptl_absorpt_correction_T_min  0.0501
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal faces were indexed by microscope on the diffractometer. After
that a numerical absorption correction basing on a Gaussian algorithsm
was applied, which is implemented in the X-RED program (Stoe, 2002).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.605
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.906
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       0.0015(2)
_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   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         6754
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0391P)^2^+13.7268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                4714
_reflns_number_total             5746
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c1cc14616e.txt
_cod_data_source_block           3
_cod_database_code               7106897