Ba~11~La~4~Br~34~: a new barium lanthanum bromide
Eagleman, Yetta; Wu, Guang; Gundiah, Gautam; Bourret-Courchesne, Edith; Derenzo, Stephen; Acta Crystallographica, Section E 67 (2011) i53–i54; doi:10.1107/S1600536811037354

data_2230980
_publ_section_title
;
 Ba~11~La~4~Br~34~: a new barium lanthanum bromide
;
_journal_coeditor_code           RU2009
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S1600536811037354
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ba11 La4 Br34'
_chemical_formula_sum            'Ba11 Br34 La4'
_chemical_formula_weight         4783.10
_chemical_name_systematic
;
undecabarium tetralanthanum tetratricontabromide
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   11.909(3)
_cell_length_b                   11.909(3)
_cell_length_c                   22.888(5)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.1
_cell_measurement_theta_min      12.9
_cell_volume                     3246.1(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.1680
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12169
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    30.051
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.720
_refine_diff_density_min         -3.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                1193
_reflns_number_total             1687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2009.cif
_cod_data_source_block           I
_cod_original_cell_volume        3246.2(10)
_cod_database_code               2230980
_cod_database_fobs_code          2230980