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_1556468
_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  Cl2  Co1  N1  P2  O1'
_chemical_formula_sum            'C23 H43 Cl2 Co N O P2'
_chemical_formula_weight         541.35
_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                93.512(7)
_cell_angle_beta                 91.976(7)
_cell_angle_gamma                99.812(7)
_cell_formula_units_Z            4
_cell_length_a                   12.128(4)
_cell_length_b                   15.363(5)
_cell_length_c                   15.542(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71075
_cell_volume                     2845.1(16)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.972
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1963
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22343
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.036
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10844
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.2223
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+5.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.243
_reflns_number_gt                4849
_reflns_number_total             10844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Inorganics-205-3-21-_2_.cif
_cod_data_source_block           shelx-1
_cod_database_code               1556468
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.867