Reactions of Terphenyl-Substituted Digallene AriPr4GaGaAriPr4 (AriPr4 = C6H3-2,6-(C6H3-2,6-iPr2)2) with Transition Metal Carbonyls and Theoretical Investigation of the Mechanism of Addition
McCrea-Hendrick, Madison L.; Caputo, Christine A.; Roberts, Christopher J.; Fettinger, James C.; Tuononen, Heikki M.; Power, Philip P.; Organometallics 35 (2016) 579–; doi:10.1021/acs.organomet.5b00992

data_4088297
_publ_section_title
;
 Reactions of Terphenyl-Substituted Digallene AriPr4GaGaAriPr4 (AriPr4 =
 C6H3-2,6-(C6H3-2,6-iPr2)2) with Transition Metal Carbonyls and
 Theoretical Investigation of the Mechanism of Addition
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              579
_journal_paper_doi               10.1021/acs.organomet.5b00992
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C64 H74 Ga2 Mo O4'
_chemical_formula_sum            'C64 H74 Ga2 Mo O4'
_chemical_formula_weight         1142.61
_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-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   23.746(4)
_cell_length_c                   21.433(4)
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_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.46
_cell_volume                     11507(3)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0188
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51795
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.244
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7339
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1 (Sheldrick, 2012)'
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       Block
_exptl_crystal_F_000             4752
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.345
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         13208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0266P)^2^+10.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12117
_reflns_number_total             13208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00992_si_002.cif
_cod_data_source_block           MMH40FMI
_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_cell_volume        11506(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4088297
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.684
_shelxl_version_number           2014-3
_shelx_res_checksum              94069
_shelx_hkl_checksum              8360