Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character.
Queen, Joshua D.; Bursch, Markus; Seibert, Jakob; Maurer, Leonard R.; Ellis, Bobby D.; Fettinger, James C.; Grimme, Stefan; Power, Philip P.; Journal of the American Chemical Society 141 (2019) 14370–14383; doi:10.1021/jacs.9b07072

data_4128787
_publ_section_title
;
 Isolation and Computational Studies of a Series of Terphenyl Substituted
 Diplumbynes with Ligand Dependent Lead-Lead Multiple-Bonding Character.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14370
_journal_page_last               14383
_journal_paper_doi               10.1021/jacs.9b07072
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C84 H122 Br2 Pb2 [+ solvent]'
_chemical_formula_sum            'C84 H122 Br2 Pb2'
_chemical_formula_weight         1706.02
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-04-15 deposited with the CCDC.	2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.4841(13)
_cell_angle_gamma                90
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_cell_length_b                   26.975(3)
_cell_length_c                   22.733(2)
_cell_measurement_reflns_used    9261
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.20
_cell_measurement_theta_min      2.40
_cell_volume                     8657.0(15)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_min         1.628
_exptl_absorpt_coefficient_mu    4.844
_exptl_absorpt_correction_T_max  0.6380
_exptl_absorpt_correction_T_min  0.4654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.092
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         13272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9197
_reflns_number_total             13272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b07072_si_009.cif
_cod_data_source_block           JQ59FMI_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        8656.9(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4128787
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.453
_shelx_estimated_absorpt_t_max   0.664
_shelx_res_checksum              57112
_shelx_hkl_checksum              52062
_shelx_fab_checksum              57031