Steric Control between Neutral Metal-Only Lewis Pairs and Metal-Stabilized Gallenium and Gallinium Cations
Braunschweig, Holger; Dewhurst, Rian D.; Schneider, Christoph; Organometallics 35 (2016) 1002–; doi:10.1021/acs.organomet.6b00045

data_4088375
_publ_section_title
;
 Steric Control between Neutral Metal-Only Lewis Pairs and
 Metal-Stabilized Gallenium and Gallinium Cations
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1002
_journal_paper_doi               10.1021/acs.organomet.6b00045
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C39 H45 Cl3 Fe Ga N2 O3 P'
_chemical_formula_sum            'C39 H45 Cl3 Fe Ga N2 O3 P'
_chemical_formula_weight         852.66
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
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_cell_angle_alpha                90
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                90
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_cell_length_a                   9.826(2)
_cell_length_b                   17.838(8)
_cell_length_c                   22.715(8)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.28
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_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector (Photon 100)'
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1134
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            142428
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.856
_diffrn_reflns_theta_min         2.155
_diffrn_source                   'microfocus sealed tube (Incoatec ImS)'
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_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       block
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_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+20.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6708
_reflns_number_total             8380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3c.cif
_cod_data_source_block           3c
_cod_original_cell_volume        3906(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4088375
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.937
_shelx_res_checksum              67352
_shelx_hkl_checksum              73088