Mononuclear dpp-Bian Gallium Complexes: Synthesis, Crystal Structures, and Reactivity toward Alkynes and Enones
Fedushkin, Igor L.; Kazarina, Olga V.; Lukoyanov, Anton N.; Skatova, Alexandra A.; Bazyakina, Natalia L.; Cherkasov, Anton V.; Palamidis, Eftimios; Organometallics 34 (2015) 1498–; doi:10.1021/acs.organomet.5b00001

data_1519003
_publ_section_title
;
 Mononuclear dpp-Bian Gallium Complexes: Synthesis, Crystal Structures,
 and Reactivity toward Alkynes and Enones
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1498
_journal_paper_doi               10.1021/acs.organomet.5b00001
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C56 H60 Ga N2 O'
_chemical_formula_weight         846.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.654(3)
_cell_angle_beta                 85.269(3)
_cell_angle_gamma                85.892(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5177(4)
_cell_length_b                   11.8367(4)
_cell_length_c                   19.8797(7)
_cell_measurement_reflns_used    3974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5298
_cell_measurement_theta_min      2.9066
_cell_volume                     2422.31(15)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
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_diffrn_reflns_limit_h_min       -11
_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            20369
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.7933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         8450
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                5725
_reflns_number_total             8450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00001_si_004.cif
_cod_data_source_block           gabianphcc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 1519003.cif.
;
_cod_original_cell_volume        2422.31(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519003