New Nickel Gallium Boride, B14Ga3Ni27: Synthesis and Crystal Structure
Monique Tillard; Claude Belin; Inorganic Chemistry 50 (2011) 3907–3912; doi:10.1021/ic102212n

data_4324940
_publ_contact_author_address
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Institut Charles Gerhardt, AIME    
UMR CNRS 5253 CC15
Universit\'e de Montpellier II
Sciences et Techniques du Languedoc
2 Place Eug\`ene Bataillon 
34095 Montpellier C\'edex 5
France            
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_publ_contact_author_email       mtillard@univ-montp2.fr
_publ_contact_author_fax         '04 67 14 33 04'
_publ_contact_author_name        'Monique TILLARD'
_publ_contact_author_phone       '04 67 14 48 97'
_publ_section_title
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 New Nickel Gallium Boride, B14Ga3Ni27: Synthesis and Crystal Structure
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3907
_journal_page_last               3912
_journal_paper_doi               10.1021/ic102212n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'B14 Ga3 Ni27'
_chemical_formula_sum            'B14 Ga3 Ni27'
_chemical_formula_weight         1945.67
_chemical_name_common            'boron nickel gallium alloy'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.707(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6859(4)
_cell_length_b                   10.7477(4)
_cell_length_c                   8.8425(3)
_cell_measurement_reflns_used    31208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.98
_cell_volume                     825.42(6)
_computing_cell_refinement       'CrysAlisRed 171 Oxford Diffraction,2009'
_computing_data_collection       'CrysAlis 171 Oxford Diffraction,2009'
_computing_data_reduction        'CrysAlisRed 171 Oxford Diffraction,2009'
_computing_molecular_graphics    'DIAMOND, K. Brandenburg 2010'
_computing_publication_material  'WinGX, Farrugia 1999'
_computing_structure_refinement  'SHELXL-97, Sheldrick 1997'
_computing_structure_solution    'SHELXS-97, Sheldrick 1997'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31208
_diffrn_reflns_theta_full        31.42
_diffrn_reflns_theta_max         31.42
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    34.718
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
numerical scaleabs, CrysAlis 171 Oxford Diffraction,2009
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    7.828
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.180
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.00057(5)
_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   1.132
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0225
_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^)+(0.0213P)^2^+1.3531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                2637
_reflns_number_total             2842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102212n_si_002.cif
_cod_data_source_block           BGaNi
_cod_original_cell_volume        825.42(5)
_cod_database_code               4324940
_cod_database_fobs_code          4324940