Reactivity and Properties of [−O−BiIII...OMo−]nChains
Roggan, Stefan; Limberg, Christian; Ziemer, Burkhard; Siemons, Maike; Simon, Ulrich; Inorganic Chemistry 45 (2006) 9020–9031; doi:10.1021/ic061198c

data_4332992
_publ_section_title
;
 Reactivity and Properties of
 [&#x2212;O&#x2212;BiIII...OMo&#x2212;]nChains
;
_journal_issue                   22
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9020
_journal_page_last               9031
_journal_paper_doi               10.1021/ic061198c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C14 H15 Bi1 O1'
_chemical_formula_sum            'C14 H15 Bi O'
_chemical_formula_weight         816.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.8069(7)
_cell_length_b                   8.4987(6)
_cell_length_c                   21.1668(10)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      4.0
_cell_volume                     2483.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3344
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    14.173
_exptl_absorpt_correction_T_max  0.1094
_exptl_absorpt_correction_T_min  0.0702
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.00037(4)
_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   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                2564
_reflns_number_total             3344
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic061198csup3.cif
_cod_data_source_block           d:\x-data\rogg45
_cod_original_formula_sum        'C14 H15 Bi1 O1'
_cod_database_code               4332992