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_4332091
_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 Bi2 N8, C7 H8'
_chemical_formula_sum            'C55 H84 Bi2 N8'
_chemical_formula_weight         1275.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 103.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.276(2)
_cell_length_b                   21.942(4)
_cell_length_c                   21.119(4)
_cell_measurement_reflns_used    75639
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     5530.3(18)
_computing_cell_refinement       'STOE Cell'
_computing_data_collection       'STOE Expose'
_computing_data_reduction        'STOE Reduce'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       '\p scans'
_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  0.1260
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74497
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        'random variation +/-2.0'
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_T_max  0.1840
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'Stuart & Walker, Acta Cryst A (1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                7353
_reflns_number_total             10700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052160nsup3.cif
_cod_data_source_block           lb38i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5530.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4332091