#------------------------------------------------------------------------------
#$Date: 2018-03-03 23:43:30 +0200 (Sat, 03 Mar 2018) $
#$Revision: 206765 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/89/1548908.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_1548908
loop_
_publ_author_name
'Tinti, Gemma'
'Fröjdh, Erik'
'van Genderen, Eric'
'Gruene, Tim'
'Schmitt, Bernd'
'de Winter, D. A. Matthijs'
'Weckhuysen, Bert M.'
'Abrahams, Jan Pieter'
_publ_section_title
;
 Electron crystallography with the EIGER detector
;
_journal_coeditor_code           SP5002
_journal_issue                   2
_journal_name_full               IUCrJ
_journal_page_first              190
_journal_page_last               199
_journal_paper_doi               10.1107/S2052252518000945
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'Al O4 P'
_chemical_formula_weight         121.97
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                94.46(3)
_cell_angle_beta                 94.46(3)
_cell_angle_gamma                94.46(3)
_cell_formula_units_Z            6
_cell_length_a                   9.6090(17)
_cell_length_b                   9.6090(17)
_cell_length_c                   9.6090(17)
_cell_measurement_temperature    293(2)
_cell_volume                     878.7(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.753
_diffrn_radiation_wavelength     0.02508
_diffrn_reflns_av_R_equivalents  0.1787
_diffrn_reflns_av_unetI/netI     0.2632
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3802
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        0.862
_diffrn_reflns_theta_max         1.103
_diffrn_reflns_theta_min         0.075
_exptl_absorpt_coefficient_mu    0.134
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1029
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.304
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.304
_refine_ls_R_factor_all          0.2532
_refine_ls_R_factor_gt           0.2225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4999
_refine_ls_wR_factor_ref         0.5177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                949
_reflns_number_total             1673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sp5002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1548908.cif.'
_cod_original_cell_volume        878.7(5)
_cod_database_code               1548908
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   1.000
_shelx_estimated_absorpt_t_max   1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
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_site_symmetry_order
_atom_site_calc_flag
P1 P 0.6211(3) 0.1662(3) 0.3883(3) 0.0173(12) Uani 1 1 d
Al1 Al 0.6223(4) 0.4000(4) 0.1678(4) 0.0157(12) Uani 1 1 d
O1 O 0.6054(8) 0.2427(6) 0.2509(6) 0.0304(16) Uani 1 1 d
O2 O 0.6445(7) 0.0091(6) 0.3474(6) 0.0272(15) Uani 1 1 d
O3 O 0.7519(7) 0.2335(7) 0.4872(7) 0.0345(17) Uani 1 1 d
O4 O 0.4814(6) 0.1776(7) 0.4652(7) 0.0306(16) 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
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0000 0.0000 '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
O1 P1 O2 108.3(4) . .
O1 P1 O3 110.9(4) . .
O2 P1 O3 108.3(4) . .
O1 P1 O4 108.2(4) . .
O2 P1 O4 110.7(4) . .
O3 P1 O4 110.5(4) . .
O1 P1 Al1 120.9(3) . 6_656
O2 P1 Al1 18.2(2) . 6_656
O3 P1 Al1 111.3(3) . 6_656
O4 P1 Al1 93.4(3) . 6_656
O1 P1 Al1 16.6(3) . .
O2 P1 Al1 123.0(3) . .
O3 P1 Al1 97.0(3) . .
O4 P1 Al1 106.3(3) . .
Al1 P1 Al1 137.12(14) 6_656 .
O1 P1 Al1 124.4(3) . 3
O2 P1 Al1 107.0(3) . 3
O3 P1 Al1 96.8(3) . 3
O4 P1 Al1 17.3(3) . 3
Al1 P1 Al1 88.88(12) 6_656 3
Al1 P1 Al1 119.87(15) . 3
O1 P1 Al1 104.5(3) . 5_666
O2 P1 Al1 124.6(3) . 5_666
O3 P1 Al1 16.5(3) . 5_666
O4 P1 Al1 99.4(3) . 5_666
Al1 P1 Al1 125.72(12) 6_656 5_666
Al1 P1 Al1 88.71(11) . 5_666
Al1 P1 Al1 88.61(12) 3 5_666
O4 Al1 O1 108.2(4) 2 .
O4 Al1 O2 110.6(4) 2 5_665
O1 Al1 O2 107.5(3) . 5_665
O4 Al1 O3 110.6(4) 2 6_666
O1 Al1 O3 111.0(4) . 6_666
O2 Al1 O3 108.8(4) 5_665 6_666
O4 Al1 P1 95.1(3) 2 5_665
O1 Al1 P1 118.1(3) . 5_665
O2 Al1 P1 16.0(2) 5_665 5_665
O3 Al1 P1 112.5(3) 6_666 5_665
O4 Al1 P1 107.2(3) 2 .
O1 Al1 P1 14.7(2) . .
O2 Al1 P1 120.3(3) 5_665 .
O3 Al1 P1 98.5(3) 6_666 .
P1 Al1 P1 132.21(14) 5_665 .
O4 Al1 P1 15.6(2) 2 2
O1 Al1 P1 123.0(3) . 2
O2 Al1 P1 107.1(2) 5_665 2
O3 Al1 P1 98.6(3) 6_666 2
P1 Al1 P1 91.12(12) 5_665 2
P1 Al1 P1 120.02(15) . 2
O4 Al1 P1 101.0(3) 2 6_666
O1 Al1 P1 105.3(3) . 6_666
O2 Al1 P1 123.3(3) 5_665 6_666
O3 Al1 P1 14.7(3) 6_666 6_666
P1 Al1 P1 125.65(14) 5_665 6_666
P1 Al1 P1 91.39(12) . 6_666
P1 Al1 P1 91.29(12) 2 6_666
P1 O1 Al1 148.7(5) . .
P1 O2 Al1 145.8(4) . 6_656
P1 O3 Al1 148.8(5) . 5_666
P1 O4 Al1 147.1(5) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.563(6) .
P1 O2 1.568(6) .
P1 O3 1.579(7) .
P1 O4 1.589(6) .
P1 Al1 3.193(5) 6_656
P1 Al1 3.206(5) .
P1 Al1 3.211(5) 3
P1 Al1 3.234(5) 5_666
Al1 O4 1.759(7) 2
Al1 O1 1.766(6) .
Al1 O2 1.772(7) 5_665
Al1 O3 1.778(8) 6_666
