PbCa~2~[Al~8~O~15~] with a novel three-dimensional aluminate anion
Artner, Christine; Weil, Matthias; Acta Crystallographica Section C 68 (2012) i1–i3; doi:10.1107/S0108270111054679

data_2018350
_publ_section_title
;
 PbCa~2~[Al~8~O~15~] with a novel three-dimensional aluminate anion
;
_journal_coeditor_code           LG3070
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i3
_journal_paper_doi               10.1107/S0108270111054679
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Pb Ca2 [Al8 O15]'
_chemical_formula_structural     'Pb Ca2 [Al8 O15]'
_chemical_formula_sum            'Al8 Ca2 O15 Pb'
_chemical_formula_weight         743.19
_chemical_name_systematic        'lead(II) dicalcium octaaluminate'
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.37020(10)
_cell_length_b                   27.9903(4)
_cell_length_c                   8.88110(10)
_cell_measurement_reflns_used    14887
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.002
_cell_measurement_theta_min      2.911
_cell_volume                     1334.95(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39453
_diffrn_reflns_theta_full        45.07
_diffrn_reflns_theta_max         45.07
_diffrn_reflns_theta_min         2.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.023
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.914
_refine_diff_density_min         -3.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0289P)^2^+2.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                5068
_reflns_number_total             5602
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3070.cif
_cod_data_source_block           I
_cod_database_code               2018350
_cod_database_fobs_code          2018350