###############################################################################
### CIF submission form for results of Rietveld refinements (IUCr journals) ###
###                                                Version 10 February 2005 ###
###############################################################################

# This is an electronic "form" for submitting the results of a Rietveld
# refinement of a model against powder diffraction data to an IUCr journal
# as a Crystallographic Information File (CIF). Full details of the CIF
# format are given in the paper "The Crystallographic Information File
# (CIF): a New Standard Archive File for Crystallography" by S. R. Hall,
# F. H. Allen and I. D. Brown [Acta Crystallogr., Sect. A, 47 (1991) 655-685].
#
# The current version of the powder CIF dictionary, which contains definitions

# http://www.iucr.org/iucr-top/cif/pd/index.html. Other terms are defined in
# the core CIF dictionary at http://www.iucr.org/iucr-top/cif/core/index.html.
#
# Note that all fields should be numeric or character type EXCEPT those which
# are flagged as 'text' - free-form text of any length may be included in
# these latter fields provided the text block begins and ends with a semicolon
# as the first character of a new line.  Note also that the query marks '?'
# are significant as placeholders, and should not be deleted where a data
# item is not given, UNLESS the accompanying data name is also deleted.
# Lines should not exceed 80 characters in length.  The comments following a
# hash symbol '#' may be deleted if wished.

#===============================================================================
data_global
_publcif_datablock.id '{851aa5cd-8f17-4547-ab68-1a22cd9a78b6}'

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
#===============================================================================

# 1. GLOBAL DATA

loop_
  _audit_conform.dict_name
  _audit_conform.dict_version
  _audit_conform.dict_location
     cif_core.dic .  ftp://ftp.iucr.org/pub/cif_core.dic
     cif_pd.dic . ftp://ftp.iucr.org/pub/cif_pd.dic

_audit_creation_method
; from .lst and *.dst using lst2cif (Dilanian and Izumi, 2011)
;
_audit_creation_date               2016-07-25
_audit_author_name                 'Ikeda, Takuji'
_audit_update_record
;
?

2016-05-09 # Formatted by publCIF
;


# SUBMISSION DETAILS
_publ_contact_author_name          'Ikeda, Takuji'
_publ_contact_author_addres
;
Research Institute for Chemical Process Technology, National Institute of
Advanced Industrial and Science and Technology, Nigatake 4-2-1, Sendai,
983-8551, Japan'
;

_publ_contact_author_email         takuji-ikeda@aist.go.jp
_publ_contact_author_fax           +81-22-237-5224
_publ_contact_author_phone         +81-22-237-3016
_publ_contact_letter
?
_publ_requested_journal            'Dalton Transactions'
_publ_requested_coeditor_name      ?
_publ_requested_category           CI

#===============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_data_validation_number      ?

_journal_date_recd_electronic        ?
_journal_date_to_coeditor            ?
_journal_date_from_coeditor          ?
_journal_date_accepted               ?
_journal_date_printers_first         ?
_journal_date_printers_final         ?
_journal_date_proofs_out             ?
_journal_date_proofs_in              ?
_journal_coeditor_name               ?
_journal_coeditor_code               ?
_journal_coeditor_notes
?
_journal_techeditor_code             ?
_journal_techeditor_notes
?
_journal_coden_ASTM                  ?
_journal_name_full                   ?
_journal_year                        ?
_journal_volume                      ?
_journal_issue                       ?
_journal_page_first                  ?
_journal_page_last                   ?
_journal_paper_category              ?
_journal_suppl_publ_number           ?
_journal_suppl_publ_pages            ?

#===============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Synthesis and crystal structure of novel CHA-type aluminophosphate using a
chiral diamine as a precursor of zeolite AlPO4-34.
;

_publ_section_title_footnote
.

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Kenichi, Komura'
;
Department of Materials Science and Technology, Faculty of Engineering, Gifu
University, Yanagido 1-1, Gifu, 501-1193,
Japan
;
.
.
'Horibe, Yukiko'
;
Department of Materials Science and Technology, Faculty of Engineering, Gifu
University, Yanagido 1-1, Gifu, 501-1193,
Japan
;
.
.
'Yajima, Hiroaki'
;
Department of Materials Science and Technology, Faculty of Engineering, Gifu
University, Yanagido 1-1, Gifu, 501-1193,
Japan
;
.
.
'Norihito, Hiyoshi'
;
Research Institute for Chemical Process Technology, National Institute of
Advanced Industrial and Science and Technology, Nigatake 4-2-1, Sendai,
983-8551, 
Japan
;
.
.
'Ikeda, Takuji'
;
Research Institute for Chemical Process Technology, National Institute of
Advanced Industrial and Science and Technology, Nigatake 4-2-1, Sendai,
983-8551, 
Japan
;
.
?

#===============================================================================

# 4. TEXT

_publ_section_synopsis
.
_publ_section_abstract
;
(type here to add)
;

_publ_section_references
;
?
;

_publ_section_figure_captions
;

;

_publ_section_acknowledgements
;
(type here to add)
;


#===============================================================================

# If more than one structure is reported, sections 5-9 should be completed
# per structure. For each data set, replace the '?' in the data_? line below
# by a unique identifier.

#===============================================================================

data_single_phase
_publcif_datablock.id '{cc61fa1e-45fc-442a-b2f5-830201ac9724}'

_refine_ls_hydrogen_treatment   constr
#Added by publCIF




_atom_sites_solution_hydrogens   notdet
#Added by publCIF




_atom_sites_solution_secondary   other
#Added by publCIF




_atom_sites_solution_primary   other
#Added by publCIF



# 5. CHEMICAL DATA

_chemical_name_systematic
?
_chemical_name_common                  'GAM-1'
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety               ?
_chemical_formula_structural           ?
_chemical_formula_analytical           ?
_chemical_formula_sum                  'C4.5 H12.4881 Al3 F N O13.24405 P3'
_chemical_formula_weight               485.403
_chemical_melting_point                ?
_chemical_compound_source              ?     # for minerals and
                                             # natural products

loop_
   _atom_type_symbol
   _atom_type_description
   _atom_type_scat_dispersion_real
   _atom_type_scat_dispersion_imag
   _atom_type_scat_source
Al  Al3+   0.2130  0.2455  'International Tables for Crystallography, Vol. C'
O   O2-    0.0492  0.0322  'International Tables for Crystallography, Vol. C'
H   H      0.0000  0.0000  'International Tables for Crystallography, Vol. C'
O   O      0.0492  0.0322  'International Tables for Crystallography, Vol. C'
P   P      0.2955  0.4335  'International Tables for Crystallography, Vol. C'
Al  Al     0.2130  0.2455  'International Tables for Crystallography, Vol. C'
C   C      0.0181  0.0091  'International Tables for Crystallography, Vol. C'
N   N      0.0311  0.0180  'International Tables for Crystallography, Vol. C'
F   F      0.0727  0.0534  'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system            triclinic
_space_group_name_H-M_alt              'P -1'
_space_group_name_Hall                '-P 1'
_space_group_IT_number                 2

loop_
   _space_group_symop_id
   _space_group_symop_operation_xyz
  1   x,y,z
  2   -x,-y,-z

_cell_length_a                         9.1654(1)
_cell_length_b                         9.2304(1)
_cell_length_c                         9.2923(1)
_cell_angle_alpha                      79.8243(7)
_cell_angle_beta                       87.4593(7)
_cell_angle_gamma                      86.5365(7)
_cell_volume                           771.90(2)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z                  2
_cell_measurement_temperature          ?

_cell_special_details
?

_exptl_crystal_density_diffrn          2.0884
_exptl_crystal_density_meas            ?
_exptl_crystal_density_method          'not measured'
_exptl_crystal_F_000                   490.88

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial                    0.01       # perpendicular to
                                               # equatorial plane

_pd_spec_size_equat                    0.02       # parallel to
                                               # scattering vector
                                               # in transmission

_pd_spec_size_thick                    0.05       # parallel to
                                               # scattering vector
                                               # in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                              # This field should be
                                               # used to give details of the
                                               # container.
?
_pd_spec_mount_mode                    transmission

_pd_spec_shape                         cylinder

_pd_char_particle_morphology           'rectangular parallelepiped'
_pd_char_colour                        white

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate                     ?
_pd_prep_pressure                      ?
_pd_prep_temperature                   ?

_exptl_absorpt_coefficient_mu          6.06

# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type         cylinder       # include if applicable
_exptl_absorpt_process_details         '(Ida, 2010)'  # include if applicable
_exptl_absorpt_correction_T_min        ?       # include if applicable
_exptl_absorpt_correction_T_max        ?       # include if applicable

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
?

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
?
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
?

_diffrn_ambient_temperature           297
_diffrn_source                        'X-ray tube'
_diffrn_source_target                 Cu
_diffrn_source_type                   tube
_diffrn_radiation_type                'Cu K\a~1~'
_diffrn_measurement_device_type       'Bruker D8 Advance'
_diffrn_detector                      'VANTEC-1'
_diffrn_detector_type                 '1D-PSD'

_pd_meas_scan_method                  step    # options are 'step', 'cont',
                                              #' 'tof', 'fixed' or
                                              # 'disp' (= dispersive)
_pd_meas_special_details
?

_diffrn_radiation_wavelength          1.540590
_diffrn_radiation_monochromator       Ge(111)-curved

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points             5576
_pd_meas_2theta_range_min               3.0000
_pd_meas_2theta_range_max             100.1076
_pd_meas_2theta_range_inc               0.0170

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec               ?
_pd_instr_dist_spec/detc              ?
_pd_meas_2theta_fixed                 ?

#===============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details
?

# The next three items are given as text.

_pd_calc_method                     'Rietveld Refinement'

_pd_proc_ls_profile_function        'split pseudo-Voigt function'
_pd_proc_ls_background_function     'composite background function'
_pd_proc_ls_pref_orient_corr
?
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor           0.04297
_pd_proc_ls_prof_wR_factor          0.05714
_pd_proc_ls_prof_wR_expected        0.03489
_refine_ls_R_I_factor               0.01547
_refine_ls_R_Fsqd_factor            0.01026
_refine_ls_R_factor_all             0.01027

_refine_special_details
?

_refine_ls_matrix_type              full
_refine_ls_weighting_scheme         sigma
_refine_ls_weighting_details        1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method        none
_refine_ls_extinction_coef          ?
_refine_ls_number_parameters        193
_refine_ls_number_restraints        160
_refine_ls_number_constraints       120

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all      1.6778

_refine_ls_restrained_S_all         ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max             0.0
_refine_ls_shift/su_mean            ?

_refine_diff_density_max            0.0
_refine_diff_density_min            0.0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the
# intensities used in the refinement.

_pd_proc_2theta_range_min             7.5114
_pd_proc_2theta_range_max           100.1076
_pd_proc_2theta_range_inc             0.0174
_pd_proc_wavelength                 ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

#_pd_block_diffractogram_id          ?

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions      ?
_pd_proc_info_data_reduction        ?

# The following items are used to identify the programs used.

_computing_data_collection          'DiffracPlus EVA'
_computing_cell_refinement          'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction           ?
_computing_structure_solution       ?
_computing_structure_refinement     'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics       'VESTA (Momma and Izumi, 2008)'
_computing_publication_material     publeCIF

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
   _atom_site_label
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_occupancy
   _atom_site_symmetry_multiplicity
   _atom_site_Wyckoff_symbol
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
P1      0.3126(6)   0.6097(5)   0.6141(6)   1            2 i Uiso  0.0159(6)  P
P2      0.8831(6)   0.6441(5)   0.8209(6)   1            2 i Uiso  0.0159(6)  P
P3      0.1565(5)   0.1686(5)   0.6386(5)   1            2 i Uiso  0.0159(6)  P
Alt1    0.0582(6)   0.8684(6)   0.5927(6)   1            2 i Uiso  0.0159(6)  Al
Al2     0.6583(6)   0.6444(6)   0.5720(6)   1            2 i Uiso  0.0159(6)  Al
Al3     0.1379(6)   0.4000(6)   0.8413(7)   1            2 i Uiso  0.0159(6)  Al
O1      0.476(1)    0.639(1)    0.615(1)    1            2 i Uiso  0.0129(8)  O
O2      0.223(1)    0.752(1)    0.589(1)    1            2 i Uiso  0.0129(8)  O
O3      0.981(1)    0.770(1)    0.772(1)    1            2 i Uiso  0.0129(8)  O
O4      0.155(1)    0.011(1)    0.683(1)    1            2 i Uiso  0.0129(8)  O
O5      0.752(1)    0.651(1)    0.731(1)    1            2 i Uiso  0.0129(8)  O
O6      0.045(1)    0.232(1)    0.526(1)    1            2 i Uiso  0.0129(8)  O
O7     -0.033(1)    0.496(1)    0.818(1)    1            2 i Uiso  0.0129(8)  O
O8      0.134(1)    0.238(1)    0.771(1)    1            2 i Uiso  0.0129(8)  O
O9      0.273(1)    0.513(1)    0.760(1)    1            2 i Uiso  0.0129(8)  O
O10     0.300(1)    0.526(1)    0.482(1)    1            2 i Uiso  0.0129(8)  O
O11     0.303(1)    0.213(1)    0.565(1)    1            2 i Uiso  0.0129(8)  O
O12     0.826(1)    0.646(1)   -0.016(1)    1            2 i Uiso  0.0129(8)  O
F1      0.1091(8)  -0.0066(8)   0.4181(8)   1            2 i Uiso  0.0129(8)  F
Hw1     0.51(2)     0.96(2)     0.31(3)     0.89(4)      2 i Uiso  0.078(9)   H
Hw2     0.35(3)    -0.01(3)     0.31(4)     0.89(4)      2 i Uiso  0.078(9)   H
Ow1     0.431(2)   -0.022(2)    0.374(2)    0.89(4)      2 i Uiso  0.078(9)   O
Hw3     0.50(7)     0.6(1)      0.2(1)      0.35(4)      2 i Uiso  0.078(9)   H
Hw4     0.5(2)      0.8(2)      0.1(2)      0.35(4)      2 i Uiso  0.078(9)   H
Ow2     0.439(8)    0.69(1)     0.10(1)     0.35(4)      2 i Uiso  0.078(9)   O
C1      0.17(1)     0.849(9)    0.04(1)     0.5          2 i Uiso  0.09499    C
C2      0.24(1)     0.75(1)     0.19(1)     0.5          2 i Uiso  0.09499    C
C3      0.39(1)     0.80(1)     0.206(8)    0.5          2 i Uiso  0.09499    C
C4      0.390(9)   -0.05(1)     0.127(9)    0.5          2 i Uiso  0.09499    C
C5      0.53(1)    -0.04(1)     0.034(9)    0.5          2 i Uiso  0.09499    C
C6      0.586(7)    0.208(8)    0.086(8)    0.5          2 i Uiso  0.09499    C
C7      0.622(9)    0.352(8)   -0.005(9)    0.5          2 i Uiso  0.09499    C
C8      0.73(1)     0.30(1)    -0.12(1)     0.5          2 i Uiso  0.09499    C
C9      0.72(1)     0.13(1)    -0.094(9)    0.5          2 i Uiso  0.09499    C
H1      0.18(5)     0.06(4)     0.07(5)     0.5          2 i Uiso  0.09499    H
H2      0.39(8)     0.03(6)     0.20(8)     0.5          2 i Uiso  0.09499    H
H3      0.19(6)     0.80(6)    -0.05(6)     0.5          2 i Uiso  0.09499    H
H4      0.07(4)     0.88(5)     0.05(5)     0.5          2 i Uiso  0.09499    H
H5      0.18(4)     0.76(5)     0.28(4)     0.5          2 i Uiso  0.09499    H
H6      0.2(1)      0.6(1)      0.2(1)      0.5          2 i Uiso  0.09499    H
H7      0.5(1)      0.7(1)      0.2(1)      0.5          2 i Uiso  0.09499    H
H8      0.41(5)     0.80(6)     0.31(5)     0.5          2 i Uiso  0.09499    H
H9      0.61(5)    -0.09(5)     0.10(5)     0.5          2 i Uiso  0.09499    H
H10     0.51(8)     0.91(7)    -0.05(8)     0.5          2 i Uiso  0.09499    H
H11     0.67(6)     0.16(4)     0.15(5)     0.5          2 i Uiso  0.09499    H
H12     0.49(5)     0.22(5)     0.14(4)     0.5          2 i Uiso  0.09499    H
H13     0.67(5)     0.41(4)     0.06(4)     0.5          2 i Uiso  0.09499    H
H14     0.54(7)     0.40(6)    -0.05(8)     0.5          2 i Uiso  0.09499    H
H15     0.83(5)     0.33(7)    -0.10(7)     0.5          2 i Uiso  0.09499    H
H16     0.69(8)     0.3(1)      0.78(8)     0.5          2 i Uiso  0.09499    H
H17     0.73(7)     0.09(8)     0.81(7)     0.5          2 i Uiso  0.09499    H
H18     0.8(1)      0.07(8)    -0.0(1)      0.5          2 i Uiso  0.09499    H
N1      0.253(7)   -0.012(7)    0.022(8)    0.5          2 i Uiso  0.09499    N
N2      0.568(7)    0.119(8)   -0.031(7)    0.5          2 i Uiso  0.09499    N
H19     0.22906    -0.00663     0.35814     1            2 i Uiso  0.06333    H

#===============================================================================

_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n

loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{851aa5cd-8f17-4547-ab68-1a22cd9a78b6}' ? ? ?
'{cc61fa1e-45fc-442a-b2f5-830201ac9724}' y y y

loop_
_publcif_info_exptl_table_extra_item
?

loop_
_publcif_info_exptl_table_header_item
?
loop_
_publcif_info_cif.paper_type
 E

