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_4088298
_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         'C35 H37 Ga Mo O5'
_chemical_formula_sum            'C35 H37 Ga Mo O5'
_chemical_formula_weight         703.34
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2015-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.151(6)
_cell_length_b                   16.423(4)
_cell_length_c                   19.316(5)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.20
_cell_volume                     6732(3)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            59306
_diffrn_reflns_theta_full        27.4945
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.7106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.3878
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2869.2518
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.4381
_refine_diff_density_min         -0.4386
_refine_diff_density_rms         0.0802
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             12.9881
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    116
_refine_ls_number_parameters     796
_refine_ls_number_reflns         15435
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.0266
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.0063
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+3.9797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0627
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              27
_reflns_limit_h_min              -28
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                12833
_reflns_number_total             15435
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            om5b00992_si_002.cif
_cod_data_source_block           MMH91FMI
_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_database_code               4088298
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Mo1-C2 \\sim Mo1-C2B \\sim Mo1-C3 \\sim Mo1-C3B \\sim Mo1-C4 \\sim Mo1-C4B
 with sigma of 0.01
 C2-O2 \\sim C2B-O2B \\sim C3-O3 \\sim C3B-O3B \\sim C4-O4 \\sim C4B-O4B
 with sigma of 0.01
 Mo1-O2 \\sim Mo1-O2B \\sim Mo1-O3 \\sim Mo1-O3B \\sim Mo1-O4 \\sim Mo1-O4B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O2 \\sim O2B: within 1.7A with sigma of 0.003 and sigma for terminal atoms of
0.006
O3 \\sim O3B: within 1.7A with sigma of 0.003 and sigma for terminal atoms of
0.006
O4 \\sim O4B: within 1.7A with sigma of 0.003 and sigma for terminal atoms of
0.006
4. Others
 Fixed Sof: C2(0.87) O2(0.87) C2B(0.13) O2B(0.13) C3(0.87) O3(0.87) C3B(0.13)
 O3B(0.13) C4(0.87) O4(0.87) C4B(0.13) O4B(0.13)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C30(H30), C33(H33), C53(H53), C56(H56), C65(H65), C68(H68)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16), C26(H26), C27(H27),
 C28(H28), C43(H43), C44(H44), C45(H45), C49(H49), C50(H50), C51(H51), C61(H61),
  C62(H62), C63(H63)
5.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C20(H20a,H20b,H20c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C57(H57a,H57b,H57c),
 C58(H58a,H58b,H58c), C66(H66a,H66b,H66c), C67(H67a,H67b,H67c), C69(H69a,H69b,
 H69c), C70(H70a,H70b,H70c)
;
_olex2_submission_special_instructions 'No special instructions were received'