Reactivity of NCN-Chelated (NCN = C6H3-2,6-(CH2NMe2)2) Antimony(III) and Bismuth(III) Oxides toward Oxides of Arsenic
Svoboda, Tomáš; Jambor, Roman; Růžička, Aleš; Jirásko, Robert; Lyčka, Antonín; Proft, Frank De; Dostál, Libor; Organometallics 31 (2012) 1725–; doi:10.1021/om201025d

data_4076353
_publ_section_title
;
 Reactivity of NCN-Chelated (NCN = C6H3-2,6-(CH2NMe2)2) Antimony(III) and
 Bismuth(III) Oxides toward Oxides of Arsenic
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1725
_journal_paper_doi               10.1021/om201025d
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C24 H38 As2 Bi2 N4 O5, C H2 Cl2'
_chemical_formula_sum            'C25 H40 As2 Bi2 Cl2 N4 O5'
_chemical_formula_weight         1115.31
_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                89.888(5)
_cell_angle_beta                 88.760(6)
_cell_angle_gamma                61.948(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2801(6)
_cell_length_b                   10.3930(4)
_cell_length_c                   18.4839(14)
_cell_measurement_reflns_used    33718
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     1742.35(19)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33621
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.162
_exptl_absorpt_correction_T_max  0.265
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
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_refine_diff_density_max         3.156
_refine_diff_density_min         -3.072
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0391P)^2^+10.8007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                6541
_reflns_number_total             7907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201025d_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1742.35(18)
_cod_database_code               4076353