Reactions of m-Terphenyl-Stabilized Germylene and Stannylene with Water and Methanol: Oxidative Addition versus Arene Elimination and Different Reaction Pathways for Alkyl- and Aryl-Substituted Species
Erickson, Jeremy D.; Vasko, Petra; Riparetti, Ryan D.; Fettinger, James C.; Tuononen, Heikki M.; Power, Philip P.; Organometallics 34 (2015) 5785–; doi:10.1021/acs.organomet.5b00884

data_4088146
_publ_section_title
;
 Reactions of m-Terphenyl-Stabilized Germylene and Stannylene with Water
 and Methanol: Oxidative Addition versus Arene Elimination and Different
 Reaction Pathways for Alkyl- and Aryl-Substituted Species
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5785
_journal_paper_doi               10.1021/acs.organomet.5b00884
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         (C24H25)2Ge(H)(OCH3)0.82(OH)0.18'
_chemical_formula_sum            'C48.82 H53.64 Ge O'
_chemical_formula_weight         729.01
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.2477(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1377(3)
_cell_length_b                   22.4910(7)
_cell_length_c                   17.3893(5)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      69.38
_cell_measurement_theta_min      2.57
_cell_volume                     3923.9(2)
_computing_cell_refinement       'SAINT (8.34a) (Bruker, 2013)'
_computing_data_collection       'Apex2 (2013.10-2) (Bruker, 2013)'
_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 0.968
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21021
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.378
_diffrn_reflns_theta_min         3.233
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.8166
_exptl_absorpt_correction_T_min  0.7129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/3 (Sheldrick, 2014)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       Block
_exptl_crystal_F_000             1546.2
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.184
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0396P)^2^+2.7997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6977
_reflns_number_total             7076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00884_si_003.cif
_cod_data_source_block           JE44FMI
_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               4088146
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.794
_shelx_res_checksum              18981
_shelx_hkl_checksum              87976