#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:09:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179048 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/10/4301092.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301092
loop_
_publ_author_name
'Xiaowei Song'
'Jiyang Li'
'Yanan Guo'
'Qinhe Pan'
'Lin Gan'
'Jihong Yu'
'Ruren Xu'
_publ_section_title
;
Syntheses and Characterizations of Transition-Metal-Substituted
Aluminophosphate Molecular Sieves |(C3N2H5)8|[M8Al16P24O96] (M = Co, Mn,
Zn) with Zeotype LAU Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              198
_journal_page_last               203
_journal_paper_doi               10.1021/ic801405e
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         (C3N2H5)Co1Al2P3O12
_chemical_formula_sum            'C3 H4 Al2 Co N2 O12 P3'
_chemical_formula_weight         465.88
_chemical_name_common            CoAPO-LAU
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.718(3)
_cell_length_b                   13.063(3)
_cell_length_c                   15.229(3)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.12
_cell_volume                     2734.9(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13200
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00022(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0726P)²+54.8059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                2189
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801405e_si_001_1.cif
_cod_data_source_block           CoAPO-LAU
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2734.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4301092
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.37526(9) 0.19088(10) 0.12366(9) 0.0254(3) Uani 0.67 1 d P . .
Co1 Co 0.37526(9) 0.19088(10) 0.12366(9) 0.0254(3) Uani 0.33 1 d P . .
Al2 Al 0.08341(10) 0.39416(11) 0.16313(10) 0.0321(4) Uani 0.67 1 d P . .
Co2 Co 0.08341(10) 0.39416(11) 0.16313(10) 0.0321(4) Uani 0.33 1 d P . .
Al3 Al 0.24920(8) 0.62785(9) 0.08127(8) 0.0192(3) Uani 0.67 1 d P . .
Co3 Co 0.24920(8) 0.62785(9) 0.08127(8) 0.0192(3) Uani 0.33 1 d P . .
P1 P 0.24640(11) 0.38798(11) 0.07878(11) 0.0221(3) Uani 1 1 d . . .
P2 P 0.09130(11) 0.63319(12) 0.17051(11) 0.0241(4) Uani 1 1 d . . .
P3 P 0.37618(11) 0.81418(12) 0.12816(11) 0.0256(4) Uani 1 1 d . . .
O1 O 0.0629(4) 0.5255(3) 0.1368(4) 0.0403(12) Uani 1 1 d . . .
O2 O 0.2788(4) 0.4938(4) 0.1113(4) 0.0397(11) Uani 1 1 d . . .
O3 O 0.0011(3) 0.7009(4) 0.1404(3) 0.0381(11) Uani 1 1 d . . .
O4 O 0.2075(3) 0.6429(4) -0.0466(3) 0.0392(11) Uani 1 1 d . . .
O5 O 0.1600(4) 0.6760(4) 0.1270(4) 0.0511(15) Uani 1 1 d . . .
O6 O 0.1732(4) 0.3484(4) 0.1202(4) 0.0433(12) Uani 1 1 d . . .
O7 O 0.1996(4) 0.3861(4) -0.0276(3) 0.0424(12) Uani 1 1 d . . .
O8 O -0.0264(4) 0.3273(4) 0.1138(4) 0.0457(13) Uani 1 1 d . . .
O9 O 0.3621(4) 0.6994(4) 0.1366(4) 0.0448(13) Uani 1 1 d . . .
O10 O 0.1407(4) 0.6310(4) 0.2770(4) 0.0496(14) Uani 1 1 d . . .
O11 O 0.1235(4) 0.3708(4) 0.2852(4) 0.0495(14) Uani 1 1 d . . .
O12 O 0.3350(4) 0.3206(4) 0.1092(4) 0.0524(15) Uani 1 1 d . . .
N1 N 0.1201(8) 1.0854(8) 0.1350(8) 0.093(3) Uani 1 1 d . . .
N2 N 0.0276(7) 0.9593(10) 0.1321(7) 0.094(3) Uani 1 1 d . . .
C1 C 0.1651(6) 1.0004(7) 0.1291(7) 0.060(2) Uani 1 1 d . . .
C2 C 0.1082(8) 0.9215(7) 0.1279(7) 0.062(2) Uani 1 1 d . . .
C3 C 0.0352(6) 1.0654(8) 0.1394(7) 0.060(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O12 103.3(2) 3_545 . ?
O3 Al1 O10 110.8(2) 3_545 4_545 ?
O12 Al1 O10 112.4(3) . 4_545 ?
O3 Al1 O7 117.6(2) 3_545 7 ?
O12 Al1 O7 110.6(2) . 7 ?
O10 Al1 O7 102.5(2) 4_545 7 ?
O8 Al2 O11 106.0(3) . . ?
O8 Al2 O1 109.3(3) . . ?
O11 Al2 O1 111.9(3) . . ?
O8 Al2 O6 111.6(2) . . ?
O11 Al2 O6 108.5(3) . . ?
O1 Al2 O6 109.5(2) . . ?
O5 Al3 O2 112.3(2) . . ?
O5 Al3 O4 111.1(3) . . ?
O2 Al3 O4 109.3(2) . . ?
O5 Al3 O9 108.1(3) . . ?
O2 Al3 O9 106.2(2) . . ?
O4 Al3 O9 109.8(2) . . ?
O2 P1 O12 107.6(3) . . ?
O2 P1 O7 109.9(3) . . ?
O12 P1 O7 109.4(3) . . ?
O2 P1 O6 111.6(3) . . ?
O12 P1 O6 109.8(3) . . ?
O7 P1 O6 108.6(3) . . ?
O5 P2 O1 110.3(3) . . ?
O5 P2 O10 109.6(3) . . ?
O1 P2 O10 108.4(3) . . ?
O5 P2 O3 107.6(3) . . ?
O1 P2 O3 109.5(3) . . ?
O10 P2 O3 111.4(3) . . ?
O11 P3 O4 106.5(3) 4 7_565 ?
O11 P3 O9 111.4(3) 4 . ?
O4 P3 O9 109.8(3) 7_565 . ?
O11 P3 O8 111.0(3) 4 3 ?
O4 P3 O8 111.7(3) 7_565 3 ?
O9 P3 O8 106.5(3) . 3 ?
P2 O1 Al2 145.9(3) . . ?
P1 O2 Al3 142.1(4) . . ?
P2 O3 Co1 138.6(3) . 3_455 ?
P2 O3 Al1 138.6(3) . 3_455 ?
Co1 O3 Al1 0.00(12) 3_455 3_455 ?
P3 O4 Al3 141.2(3) 7_565 . ?
P2 O5 Al3 137.5(4) . . ?
P1 O6 Al2 140.3(3) . . ?
P1 O7 Co1 142.4(3) . 7 ?
P1 O7 Al1 142.4(3) . 7 ?
Co1 O7 Al1 0.00(14) 7 7 ?
P3 O8 Al2 139.5(3) 3_445 . ?
P3 O9 Al3 126.3(3) . . ?
P2 O10 Co1 137.3(3) . 4 ?
P2 O10 Al1 137.3(3) . 4 ?
Co1 O10 Al1 0.00(7) 4 4 ?
P3 O11 Al2 154.2(4) 4_545 . ?
P1 O12 Al1 143.9(4) . . ?
C1 N1 C3 110.6(9) . . ?
C2 N2 C3 109.3(8) . . ?
N1 C1 C2 109.0(9) . . ?
N2 C2 C1 106.7(9) . . ?
N1 C3 N2 104.3(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.782(5) 3_545 ?
Al1 O12 1.783(6) . ?
Al1 O10 1.792(5) 4_545 ?
Al1 O7 1.792(5) 7 ?
Al2 O8 1.753(5) . ?
Al2 O11 1.764(5) . ?
Al2 O1 1.764(5) . ?
Al2 O6 1.774(5) . ?
Al3 O5 1.806(5) . ?
Al3 O2 1.823(5) . ?
Al3 O4 1.831(5) . ?
Al3 O9 1.829(5) . ?
P1 O2 1.489(5) . ?
P1 O12 1.503(5) . ?
P1 O7 1.518(5) . ?
P1 O6 1.520(5) . ?
P2 O5 1.500(5) . ?
P2 O1 1.504(5) . ?
P2 O10 1.523(5) . ?
P2 O3 1.523(5) . ?
P3 O11 1.512(5) 4 ?
P3 O4 1.511(5) 7_565 ?
P3 O9 1.525(5) . ?
P3 O8 1.535(5) 3 ?
O3 Co1 1.782(5) 3_455 ?
O3 Al1 1.782(5) 3_455 ?
O4 P3 1.511(5) 7_565 ?
O7 Co1 1.792(5) 7 ?
O7 Al1 1.792(5) 7 ?
O8 P3 1.535(5) 3_445 ?
O10 Co1 1.792(5) 4 ?
O10 Al1 1.792(5) 4 ?
O11 P3 1.512(5) 4_545 ?
N1 C1 1.312(13) . ?
N1 C3 1.302(14) . ?
N2 C2 1.308(14) . ?
N2 C3 1.392(15) . ?
C1 C2 1.324(12) . ?
