Unprecedented Zeolite-Like Framework Topology Constructed from Cages with 3-Rings in a Barium Oxonitridophosphate
Stefan J. Sedlmaier; Markus Döblinger; Oliver Oeckler; Johannes Weber; Jörn Schmedt auf der Günne; Wolfgang Schnick; Journal of the American Chemical Society 133 (2011) 12069–12078; doi:10.1021/ja202159e

data_4106492
_publ_contact_author
;
 Prof. Dr. Wolfgang Schnick
 Department Chemie
 Ludwig-Maximilians-Universit\"at M\"unchen
 Butenandtstr. 5-13 (D)
 D-81377 Munich, Germany
;
_publ_contact_author_email       wolfgang.schnick@uni-muenchen.de
_publ_contact_author_fax         +49/89/2180-77440
_publ_contact_author_phone       +49/89/2180-77436
_publ_section_title
;
 Unprecedented Zeolite-Like Framework Topology Constructed from Cages with
 3-Rings in a Barium Oxonitridophosphate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12069
_journal_page_last               12078
_journal_paper_doi               10.1021/ja202159e
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'Ba19 Cl12.54 N61.46 O10.54 P36'
_chemical_formula_sum            'Ba19 Cl12.54 N61.46 O10.54 P36'
_chemical_formula_weight         5198.4143
_chemical_name_common            'Barium oxonitridophosphate chloride'
_chemical_name_systematic
; 
Barium oxonitridophosphate chloride 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      226
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_audit_creation_method           'TOPAS ACADEMIC 4.1 + PLATON'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   26.8541(3)
_cell_length_b                   26.8541(3)
_cell_length_c                   26.8541(3)
_cell_measurement_temperature    298(2)
_cell_volume                     19365.6(4)
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  'TOPAS ACADEMIC 4.1'
_computing_structure_refinement  'TOPAS ACADEMIC 4.1'
_computing_structure_solution    'TOPAS ACADEMIC 4.1'
_diffrn_measurement_device_type  'ID31, ESRF (Grenoble)'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_polarisn_ratio 0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39997963
_exptl_absorpt_coefficient_mu    1.882(1)
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;

;
_exptl_crystal_density_diffrn    3.566(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_F_000             18569
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_char_particle_morphology     powder
_pd_meas_number_of_points        22000
_pd_proc_info_excluded_regions
;
from  2.80  to  2.87  2 theta
from  3.02  to  3.28  2 theta
from  3.56  to  3.64  2 theta
from  4.40  to  4.61  2 theta
from  5.22  to  5.36  2 theta
from  5.44  to  5.64  2 theta
from  5.69  to  5.86  2 theta
from  6.45  to  6.71  2 theta
from  7.09  to  7.17  2 theta
from  7.48  to  7.71  2 theta
from  8.05  to  8.07  2 theta
from  8.19  to  8.27  2 theta
from 11.68  to 11.74  2 theta
;
_pd_proc_ls_prof_R_factor        0.09060
_pd_proc_ls_prof_wR_factor       0.12145
_pd_proc_number_of_points        22000
_refine_ls_goodness_of_fit_all   5.172
_refine_ls_matrix_type           full
_refine_ls_number_constraints    15
_refine_ls_number_parameters     80
_refine_ls_number_restraints     3
_refine_ls_R_Fsqd_factor         0.07700
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.51719
_reflns_d_resolution_low         13.42704
_reflns_limit_h_max              51
_reflns_limit_h_min              0
_reflns_limit_k_max              50
_reflns_limit_k_min              0
_reflns_limit_l_max              50
_reflns_limit_l_min              0
_reflns_number_total             3211
_cod_data_source_file            ja202159e_si_002.cif
_cod_data_source_block           BaPONCl_Fm-3c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        19365.6(6)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               4106492
_solution_special_details
; 
A structure solution was performed with the TOPAS package 
using the charge-flipping algorithm and difference fourier
syntheses
;
_pd_proc_ls_prof_r_expected      0.02348