Bismuth-lithium bonding in the ion pairs: LiBiL2, where L = a porphyrin or a salen ligand.
Balasanthiran, Vagulejan; Chisholm, Malcolm H.; Durr, Christopher B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8205–8213; doi:10.1039/c5dt00256g

data_7034747
_publ_section_title
;
 Bismuth-lithium bonding in the ion pairs: LiBiL2, where L = a porphyrin
 or a salen ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8205
_journal_page_last               8213
_journal_paper_doi               10.1039/c5dt00256g
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_sum            'C51 H70 Li2 N2 O4'
_chemical_formula_weight         788.97
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-12-29T13:29:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-01-16 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1780(2)
_cell_length_b                   12.9818(2)
_cell_length_c                   25.0542(5)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1
_cell_measurement_wavelength     0.71073
_cell_volume                     4931.14(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.049398
_diffrn_orient_matrix_UB_12      -0.050998
_diffrn_orient_matrix_UB_13      -0.000283
_diffrn_orient_matrix_UB_21      0.038269
_diffrn_orient_matrix_UB_22      -0.052052
_diffrn_orient_matrix_UB_23      -0.017057
_diffrn_orient_matrix_UB_31      0.021114
_diffrn_orient_matrix_UB_32      -0.024971
_diffrn_orient_matrix_UB_33      0.036133
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            51344
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.343
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 4666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         17225
_refine_ls_number_restraints     371
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+2.5895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2449
_reflns_number_gt                12007
_reflns_number_total             17225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00256g2.cif
_cod_data_source_block           CBD089
_cod_depositor_comments
'Adding full bibliography for 7034745--7034747.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7034747