Isomers of a Dibismuthane, R2Bi−BiR2[R = 2,6-(Me2NCH2)2C6H3], and Unusual Reactions with Oxygen: Formation of [R2Bi]2(O2) and R‘R‘ ‘Bi [R‘ = 2-(Me2NCH2)-6-{Me2N(O)CH2}C6H3; R‘ ‘ = 2-(Me2NCH2)-6-{O(O)C}C6H3]
Balazs, Lucia; Breunig, Hans J.; Lork, Enno; Soran, Albert; Silvestru, Cristian; Inorganic Chemistry 45 (2006) 2341–2346; doi:10.1021/ic052160n

data_4332092
_publ_section_title
;
 Isomers of a Dibismuthane, R2Bi&#x2212;BiR2[R = 2,6-(Me2NCH2)2C6H3], and
 Unusual Reactions with Oxygen:&#x00A0; Formation of [R2Bi]2(O2) and
 R&#x2018;R&#x2018;&#x00A0;&#x2018;Bi [R&#x2018; =
 2-(Me2NCH2)-6-{Me2N(O)CH2}C6H3; R&#x2018;&#x00A0;&#x2018; =
 2-(Me2NCH2)-6-{O(O)C}C6H3]
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2341
_journal_page_last               2346
_journal_paper_doi               10.1021/ic052160n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C48 H76 N8 Bi2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C50 H81 Bi2 N8 O0.5'
_chemical_formula_weight         1220.19
_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                95.49(2)
_cell_angle_beta                 90.680(10)
_cell_angle_gamma                98.200(10)
_cell_formula_units_Z            4
_cell_length_a                   11.242(2)
_cell_length_b                   21.154(4)
_cell_length_c                   22.509(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.463
_cell_measurement_theta_min      1.313
_cell_volume                     5272.1(17)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  0.4328
_exptl_absorpt_correction_T_min  0.1076
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Stuart & walker, Acta Cryst A (1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         24120
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0474P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                13941
_reflns_number_total             24120
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic052160nsup4.cif
_cod_data_source_block           lb40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'refdelF' changed
to 'refdelf' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_formula_sum        'C50 H81 Bi2 N8 O0.50'
_cod_database_code               4332092