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_7030407
_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         'C26 H38 Bi2 N4 O6, C H2 Cl2'
_chemical_formula_sum            'C27 H40 Bi2 Cl2 N4 O6'
_chemical_formula_weight         1005.49
_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                 101.410(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8147(16)
_cell_length_b                   17.108(4)
_cell_length_c                   21.837(5)
_cell_measurement_reflns_used    68
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      14.44
_cell_measurement_theta_min      2.23
_cell_volume                     3228.0(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        'random variation +/-2.0'
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.098
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
'N. Walker and D. Stuart, Acta Crystallogr.Sect A 1983, 39, 158-166.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.698
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                4212
_reflns_number_total             5677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00927j.txt
_cod_data_source_block           nm3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        3228.1(13)
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7030407