Synthesis and characterisation of anionic and neutral gallium(i) N-heterocyclic carbene analogues.
Dange, Deepak; Choong, Sam L.; Schenk, Christian; Stasch, Andreas; Jones, Cameron; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9304–9315; doi:10.1039/c2dt30299c

data_7019718
_publ_section_title
;
 Synthesis and characterisation of anionic and neutral gallium(i)
 N-heterocyclic carbene analogues.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9304
_journal_page_last               9315
_journal_paper_doi               10.1039/c2dt30299c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C88 H88 Ga N4 Na'
_chemical_formula_weight         1294.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.71(3)
_cell_angle_beta                 83.10(3)
_cell_angle_gamma                74.15(3)
_cell_formula_units_Z            2
_cell_length_a                   12.329(3)
_cell_length_b                   12.390(3)
_cell_length_c                   24.625(5)
_cell_measurement_temperature    173(2)
_cell_volume                     3592.2(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22354
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0615P)^2^+2.4381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1324
_reflns_number_gt                10164
_reflns_number_total             13209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30299c.txt
_cod_data_source_block           compound6a
_cod_original_cell_volume        3592.1(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019718