Organobismuth compounds with the pincer ligand 2,6-(Me2NCH2)2C6H3: monoorganobismuth(III) carbonate, sulfate, nitrate, and a diorganobismuthenium(III) salt.
Breunig, Hans J.; Nema, Mihai G.; Silvestru, Cristian; Soran, Albert P.; Varga, Richard A.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11277–11284; doi:10.1039/c0dt00927j

data_7030405
_publ_section_title
;
 Organobismuth compounds with the pincer ligand 2,6-(Me2NCH2)2C6H3:
 monoorganobismuth(III) carbonate, sulfate, nitrate, and a
 diorganobismuthenium(III) salt.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11277
_journal_page_last               11284
_journal_paper_doi               10.1039/c0dt00927j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C12 H19 Bi N4 O6, O '
_chemical_formula_sum            'C12 H19 Bi N4 O7'
_chemical_formula_weight         540.29
_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                80.515(12)
_cell_angle_beta                 72.286(11)
_cell_angle_gamma                89.410(11)
_cell_formula_units_Z            2
_cell_length_a                   9.218(6)
_cell_length_b                   9.495(7)
_cell_length_c                   10.582(7)
_cell_measurement_reflns_used    2954
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.18
_cell_volume                     869.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6166
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.181
_exptl_absorpt_correction_T_max  0.2353
_exptl_absorpt_correction_T_min  0.2129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker , 2000.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.975
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.0028(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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2676
_reflns_number_total             3019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00927j.txt
_cod_data_source_block           433r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7030405