Synthesis of substituted β-diketiminate gallium hydrides via oxidative addition of H-O bonds.
Herappe-Mejía, Eduardo; Trujillo-Hernández, Karla; Carlos Garduño-Jiménez, Juan; Cortés-Guzmán, Fernando; Martínez-Otero, Diego; Jancik, Vojtech; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16894–16902; doi:10.1039/c5dt01922b

data_7036455
_publ_section_title
;
 Synthesis of substituted \b-diketiminate gallium hydrides via oxidative
 addition of H-O bonds.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16894
_journal_page_last               16902
_journal_paper_doi               10.1039/c5dt01922b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C41 H53 Ga N2 O2 Si, C H2 Cl2'
_chemical_formula_sum            'C42 H55 Cl2 Ga N2 O2 Si'
_chemical_formula_weight         788.59
_chemical_melting_point          412.0(10)
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'Intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.837(2)
_cell_angle_beta                 74.888(1)
_cell_angle_gamma                67.480(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4636(9)
_cell_length_b                   11.7019(10)
_cell_length_c                   19.1326(17)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.19
_cell_volume                     2089.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_min         1.102
_diffrn_source                   'Incoatec ImuS with Quazar mirrors'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2012/1, Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       Prism
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         7936
_refine_ls_number_restraints     775
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0390P)^2^+1.6535P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7617
_reflns_number_total             7936
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01922b3.cif
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '411-413' was changed to '412.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036454--7036457.cif.
;
_cod_database_code               7036455
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              58905