Square-Pyramidal/Triangular Framework Oxide: Synthesis and Structure of PKU-6
Tao Yang; Jing Ju; Guobao Li; Fuhui Liao; Xiaodong Zou; Feng Deng; Lei Chen; Yingxia Wang; Jianhua Lin; Inorganic Chemistry 46 (2007) 4772–4774; doi:10.1021/ic070073k

data_4308093
_publ_contact_author_address
;
State Key Laboratory for Rare Earth Materials Chemistry and Applications
College of Chemistry and Molecular Engineering
Peking University
Beijing 100871
China
;
_publ_contact_author_email       jhlin@pku.edu.cn
_publ_contact_author_name        'Professor Jianhua Lin'
_publ_section_title
;
Square-Pyramidal/Triangular Framework Oxide: Synthesis and Structure of
PKU-6
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4772
_journal_page_last               4774
_journal_paper_doi               10.1021/ic070073k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'H Al2 B3 O8'
_chemical_formula_sum            'Al2 B3 H O8'
_chemical_formula_weight         215.40
_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_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            4
_cell_length_a                   7.4832(15)
_cell_length_b                   10.528(2)
_cell_length_c                   8.8525(18)
_cell_measurement_temperature    293(2)
_cell_volume                     697.4(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            682
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                616
_reflns_number_total             682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070073k-file002.cif
_cod_data_source_block           pku-6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'H Al2 B3 O8'
_cod_database_code               4308093