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_7034746
_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_formula_sum            'C73 H94 Bi Cl2 Li N4 O4'
_chemical_formula_weight         1378.34
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2014-12-02T13:02:20-00:00
_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                108.2250(10)
_cell_angle_beta                 105.1500(10)
_cell_angle_gamma                101.1660(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3587(2)
_cell_length_b                   14.81930(10)
_cell_length_c                   19.3492(3)
_cell_measurement_reflns_used    16460
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_measurement_wavelength     0.71073
_cell_volume                     3600.47(9)
_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 1
_diffrn_measured_fraction_theta_max 0.999
_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      0.042963
_diffrn_orient_matrix_UB_12      -0.019715
_diffrn_orient_matrix_UB_13      -0.031796
_diffrn_orient_matrix_UB_21      0.056617
_diffrn_orient_matrix_UB_22      0.061693
_diffrn_orient_matrix_UB_23      0.036023
_diffrn_orient_matrix_UB_31      0.02593
_diffrn_orient_matrix_UB_32      -0.036764
_diffrn_orient_matrix_UB_33      0.032455
_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  0.051
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32414
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         1.181
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.57
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
 A net of residual "Q" peaks remained in the difference map after the
 final refinement that could not be adequately modeled as solvent. The PLATON 
 squeeze program was utilized to remove the residual electron density. The program
 removed 136 electrons from the solvent accessible void which correlates 
 to highly disordered CH2Cl2 molecules which was a solvent used in crystalization.
;
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.26
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     800
_refine_ls_number_reflns         16482
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0601P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                13874
_reflns_number_total             16482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00256g2.cif
_cod_data_source_block           CBD082
_cod_depositor_comments
'Adding full bibliography for 7034745--7034747.cif.'
_cod_original_cell_volume        3600.47(8)
_cod_database_code               7034746