Boron-Induced Hydrogen Localization in the Novel Metal Hydride LaNi3BHx(x= 2.5−3.0)
Filinchuk, Yaroslav E.; Yvon, Klaus; Inorganic Chemistry 44 (2005) 4398–4406; doi:10.1021/ic050416j

data_4331516
_publ_section_title
;
 Boron-Induced Hydrogen Localization in the Novel Metal Hydride
 LaNi3BHx(x= 2.5&#x2212;3.0)
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4398
_journal_page_last               4406
_journal_paper_doi               10.1021/ic050416j
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'B La Ni3'
_chemical_formula_weight         325.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.769(2)
_cell_length_b                   16.164(3)
_cell_length_c                   7.6414(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1330.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.481
_diffrn_measured_fraction_theta_max 0.481
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3787
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    29.008
_exptl_crystal_density_diffrn    6.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_refine_diff_density_max         2.505
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+43.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                541
_reflns_number_total             667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050416jsup5.cif
_cod_data_source_block           lani3bhx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+43.6448P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+43.6448P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1330.2(4)
_cod_database_code               4331516