Dynamic Behavior and Isomerization Equilibria of Distannenes Synthesized by Tin Hydride/Olefin Insertions: Characterization of the Elusive Monohydrido Bridged Isomer.
Wang, Shuai; McCrea-Hendrick, Madison L; Weinstein, Cory M.; Caputo, Christine A.; Hoppe, Elke; Fettinger, James C.; Olmstead, Marilyn M.; Power, Philip P.; Journal of the American Chemical Society 139 (2017) 6586–6595; doi:10.1021/jacs.7b02269

data_4131259
_publ_section_title
;
 Dynamic Behavior and Isomerization Equilibria of Distannenes Synthesized
 by Tin Hydride/Olefin Insertions: Characterization of the Elusive
 Monohydrido Bridged Isomer.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6586
_journal_page_last               6595
_journal_paper_doi               10.1021/jacs.7b02269
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C76 H108 Sn2'
_chemical_formula_sum            'C76 H108 Sn2'
_chemical_formula_weight         1259.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   17.7494(13)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.41
_cell_volume                     3739.2(5)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2014.9-1) (Bruker, 2014)'
_computing_data_reduction        'SAINT (8.34a) (Bruker, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         1.998
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_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Sheldrick, 2014)'
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
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_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8577
_refine_ls_number_restraints     38
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_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.3742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7320
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b02269_si_002.cif
_cod_data_source_block           MMH103FFMI_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131259
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.858
_shelx_res_checksum              33782
_shelx_hkl_checksum              26238
_shelx_fab_checksum              53114