Structure of an aluminophosphate EMM-8: a multi-technique approach
Cao, Guang; Afeworki, Mobae; Kennedy, Gordon J.; Strohmaier, Karl G.; Dorset, Douglas L.; Acta Crystallographica Section B 63 (2007) 56–62; doi:10.1107/S0108768106040109

data_2102761
_publ_contact_author_address
; ExxonMobil Research & Engineering Co.
1545 Rt. 22 East, Annandale, NJ 08801
USA
;
_publ_contact_author_email       d.l.dorset@exxonmobil.com
_publ_contact_author_fax         908-730-3314
_publ_contact_author_name        'Dorset, Douglas L.'
_publ_contact_author_phone       908-730-2251
_publ_section_title
;
 Structure of an aluminophosphate EMM-8: a multi-technique approach
;
_journal_coeditor_code           WS5052
_journal_date_accepted           2006-09-29
_journal_date_recd_electronic    2006-07-27
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              56
_journal_page_last               62
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106040109
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         Al32P32O128
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.95
_chemical_name_common            EMM-8
_chemical_name_systematic        ' aluminophosphate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.6174(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            32
_cell_length_a                   22.5541(3)
_cell_length_b                   13.7357(2)
_cell_length_c                   14.0756(2)
_cell_volume                     4311.34(11)
_computing_structure_refinement  GSAS
_computing_structure_solution    FOCUS
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.503
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_restraints     80
_refine_ls_shift/su_max          0.48
_refine_ls_shift/su_mean         0.08
_refine_ls_structure_factor_coef 'Rietveld parameters'
_reflns_number_total             2089
_cod_data_source_file            ws5052.cif
_cod_data_source_block           EMM8C2CK_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (74
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4311.35(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2102761
_cod_database_fobs_code          2102761