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_4332991
_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_sum            'C15 H17 Bi O'
_chemical_formula_weight         422.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C -2a -2a'
_symmetry_space_group_name_H-M   'C m 2 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            4
_cell_length_a                   21.013(4)
_cell_length_b                   16.391(3)
_cell_length_c                   4.1400(5)
_cell_measurement_temperature    180(2)
_cell_volume                     1425.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7439
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    12.347
_exptl_absorpt_correction_T_max  0.2147
_exptl_absorpt_correction_T_min  0.1191
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.00016(15)
_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   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0358P)^2^+0.4303P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1374
_reflns_number_total             1418
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic061198csup2.cif
_cod_data_source_block           c:\ziemer\rogg49
_cod_database_code               4332991