A New Nanometer-Sized Ga(III)-Oxyhydroxide Cation
Casey, W.H.; Olmstead, M.M.; Hazlett, C.R.; Lamar, C.; Forbes, T.Z.; Inorganics 3 (2015) 21–26; doi:10.3390/inorganics3010021

data_1556469
_publ_section_title
;
 A New Nanometer-Sized Ga(III)-Oxyhydroxide Cation
;
_journal_name_full               Inorganics
_journal_page_first              21
_journal_page_last               26
_journal_paper_doi               10.3390/inorganics3010021
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C23  H43  Br2  Co1  N1  P2  O1'
_chemical_formula_sum            'C23 H43 Br2 Co N O P2'
_chemical_formula_weight         630.27
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                94.088(7)
_cell_angle_beta                 91.371(6)
_cell_angle_gamma                99.490(7)
_cell_formula_units_Z            4
_cell_length_a                   12.3039(14)
_cell_length_b                   15.2593(17)
_cell_length_c                   15.8150(18)
_cell_measurement_reflns_used    27933
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     2919.2(6)
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27933
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     578
_refine_ls_number_reflns         13229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+21.2847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                8592
_reflns_number_total             13229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-205-3-21-_3_.cif
_cod_data_source_block           shelx-2
_cod_database_code               1556469
_shelx_estimated_absorpt_t_min   0.203
_shelx_estimated_absorpt_t_max   0.663