Synthesis and molecular structure of an unusual ‒Ga‒Ga‒Ga‒ linked organometallic
Li, Xiao-Wang; Wei, Pingrong; Beck, Brent C.; Xie, Yaoming; Schaefer III, Henry F.; Su, Jianrui; Robinson, Gregory H.; Chemical Communications  (2000) 453–; doi:10.1039/a909451b

data_7110807
_publ_section_title
;
 Synthesis and molecular structure of an unusual --Ga--Ga--Ga-- linked
 organometallic
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              453
_journal_paper_doi               10.1039/a909451b
_journal_year                    2000
_chemical_formula_sum            'C72 H103 Ga3 P2'
_chemical_formula_weight         1239.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.588(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7040(16)
_cell_length_b                   18.4955(16)
_cell_length_c                   20.3393(17)
_cell_measurement_temperature    293(2)
_cell_volume                     7029.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34479
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.224
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00004(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0657P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                4427
_reflns_number_total             9812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909451bsup1.cif
_cod_data_source_block           j
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7110807