Barium oxoaluminate hydride
Zumdick, Markus; Althoff, Gerhard; Röhr, Caroline; Acta Crystallographica Section C 57 (2001) 339–340; doi:10.1107/S0108270100020229

data_2011883
_publ_section_title
;
 Barium oxoaluminate hydride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              339
_journal_page_last               340
_journal_paper_doi               10.1107/S0108270100020229
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Ba3 [AlO4 ][H]'
_chemical_formula_sum            'Al Ba3 H O4'
_chemical_formula_weight         504.01
_chemical_name_systematic
;
                                  barium oxo-aluminate hydride
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4889(8)
_cell_length_b                   8.1503(9)
_cell_length_c                   7.2440(12)
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.533
_cell_measurement_theta_min      6.331
_cell_volume                     619.27(13)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP (Johnson, 1968) and  DRAWxtl (Finger & Kroeker, 1999)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .988
_diffrn_measured_fraction_theta_max .988
_diffrn_measurement_device_type  'Bruker AXS, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0285
_diffrn_reflns_av_sigmaI/netI    .0188
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3661
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    18.932
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  .466524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            clear_light_red
_exptl_crystal_density_diffrn    5.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          .17
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.052
_refine_diff_density_min         -2.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          .0251
_refine_ls_R_factor_gt           .0225
_refine_ls_shift/su_max          .025
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0543
_reflns_number_gt                752
_reflns_number_total             810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1007.cif
_cod_data_source_block           I
_cod_database_code               2011883
_cod_database_fobs_code          2011883