Facile Insertion of Ethylene into a Group 14 Element-Carbon Bond: Effects of the HOMO-LUMO Energy Gap on Reactivity
Lai, Ting Yi; Guo, Jing Dong; Fettinger, James C.; Nagase, Shigeru; Power, Philip P.; Chemical Communications  (2018) –; doi:10.1039/C8CC08488B

data_7122700
_publ_section_title
;
 Facile Insertion of Ethylene into a Group 14 Element-Carbon Bond: Effects
 of the HOMO-LUMO Energy Gap on Reactivity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08488B
_journal_year                    2018
_chemical_formula_moiety         'C62 H78 Sn'
_chemical_formula_sum            'C62 H78 Sn'
_chemical_formula_weight         941.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2901(9)
_cell_length_b                   15.1083(8)
_cell_length_c                   21.8016(12)
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.311
_cell_measurement_theta_min      2.970
_cell_volume                     5365.7(5)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex3 (2017.3) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.628
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_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.258
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_refine_diff_density_max         0.510
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Flack x determined using 6675 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(3)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         16425
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+5.1470P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0942
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                15193
_reflns_number_total             16425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc08488b2.cif
_cod_data_source_block           CL18FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7122700
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              65586
_shelx_hkl_checksum              86846