#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:13:34 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216454.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_7216454
loop_
_publ_author_name
'Wang, Jiahong'
'Zhang, Yu'
'Zhang, Zaichao'
'Xu, Yan'
_publ_section_title
;
 Synthesis and structural characterization of three 3-D aluminogermanates
 with different topologies
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5103
_journal_paper_doi               10.1039/c3ce42585a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C2 H8 Al Ge3 N O8'
_chemical_formula_sum            'C2 H8 Al Ge3 N O8'
_chemical_formula_weight         418.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3404(3)
_cell_length_b                   10.3404(3)
_cell_length_c                   9.4021(7)
_cell_measurement_reflns_used    7740
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.78
_cell_volume                     1005.31(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7403
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    9.023
_exptl_absorpt_correction_T_max  0.4107
_exptl_absorpt_correction_T_min  0.3867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         940
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+6.5035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                892
_reflns_number_total             940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42585a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7216454
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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
Ge1 Ge 0.36506(8) 0.07082(8) 0.09367(8) 0.0152(2) Uani 0.75 1 d P
Al1 Al 0.36506(8) 0.07082(8) 0.09367(8) 0.0152(2) Uani 0.25 1 d P
Ge2 Ge 0.43200(7) 0.56800(7) -0.2500 0.0069(2) Uani 0.75 2 d SP
Al2 Al 0.43200(7) 0.56800(7) -0.2500 0.0069(2) Uani 0.25 2 d SP
Ge3 Ge 0.36732(7) 0.36732(7) 0.0000 0.0099(2) Uani 0.75 2 d SP
Al3 Al 0.36732(7) 0.36732(7) 0.0000 0.0099(2) Uani 0.25 2 d SP
O1 O 0.4199(5) -0.0712(4) 0.0147(5) 0.0192(10) Uani 1 1 d .
O2 O 0.4414(5) 0.4264(4) -0.1533(5) 0.0231(10) Uani 1 1 d .
O3 O 0.1969(4) 0.0666(5) 0.1176(5) 0.0216(10) Uani 1 1 d .
O4 O 0.4053(5) 0.2058(4) -0.0062(6) 0.0255(11) Uani 1 1 d .
C1 C 0.6956(10) 0.2079(11) -0.1448(12) 0.069(4) Uani 1 1 d D
H1A H 0.7403 0.2400 -0.0633 0.104 Uiso 1 1 d R
H1B H 0.6069 0.1932 -0.1212 0.104 Uiso 1 1 d R
H1C H 0.7342 0.1285 -0.1747 0.104 Uiso 1 1 d R
N1 N 0.7309(16) 0.3288(13) -0.2164(17) 0.051(4) Uani 0.50 1 d PDU
H1D H 0.7860 0.3728 -0.1612 0.061 Uiso 0.50 1 d PR
H1E H 0.6597 0.3772 -0.2269 0.061 Uiso 0.50 1 d PR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0155(4) 0.0134(4) 0.0166(4) -0.0005(3) -0.0012(3) -0.0001(4)
Al1 0.0155(4) 0.0134(4) 0.0166(4) -0.0005(3) -0.0012(3) -0.0001(4)
Ge2 0.0064(3) 0.0064(3) 0.0079(5) 0.0019(3) 0.0019(3) -0.0003(4)
Al2 0.0064(3) 0.0064(3) 0.0079(5) 0.0019(3) 0.0019(3) -0.0003(4)
Ge3 0.0096(3) 0.0096(3) 0.0103(5) 0.0034(3) -0.0034(3) -0.0011(4)
Al3 0.0096(3) 0.0096(3) 0.0103(5) 0.0034(3) -0.0034(3) -0.0011(4)
O1 0.025(2) 0.020(2) 0.012(2) -0.0081(19) 0.0036(19) 0.004(2)
O2 0.034(3) 0.012(2) 0.023(2) 0.005(2) 0.009(2) 0.003(2)
O3 0.013(2) 0.031(3) 0.021(2) 0.004(2) -0.0042(19) -0.001(2)
O4 0.029(3) 0.016(2) 0.031(3) 0.008(2) 0.008(2) 0.0043(19)
C1 0.054(6) 0.086(9) 0.067(7) -0.051(7) 0.029(6) -0.032(6)
N1 0.048(7) 0.042(7) 0.063(8) -0.026(6) -0.034(6) 0.010(6)
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'
Ge Ge 0.1547 1.8001 '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
O4 Ge1 O1 111.4(2) . 4
O4 Ge1 O1 111.7(2) . .
O1 Ge1 O1 108.5(3) 4 .
O4 Ge1 O3 109.1(2) . .
O1 Ge1 O3 105.0(2) 4 .
O1 Ge1 O3 110.9(2) . .
O2 Ge2 O2 100.5(3) . 8_664
O2 Ge2 O3 111.9(2) . 5_554
O2 Ge2 O3 108.4(2) 8_664 5_554
O2 Ge2 O3 108.4(2) . 3_554
O2 Ge2 O3 111.9(3) 8_664 3_554
O3 Ge2 O3 114.9(3) 5_554 3_554
O4 Ge3 O4 116.5(3) 7 .
O4 Ge3 O2 102.2(2) 7 7
O4 Ge3 O2 112.1(2) . 7
O4 Ge3 O2 112.1(2) 7 .
O4 Ge3 O2 102.2(2) . .
O2 Ge3 O2 112.1(3) 7 .
Al1 O1 Ge1 0.00(5) 3_544 3_544
Al1 O1 Ge1 137.0(3) 3_544 .
Ge1 O1 Ge1 137.0(3) 3_544 .
Ge2 O2 Ge3 135.1(3) . .
Al2 O3 Ge2 0.00(3) 4_455 4_455
Al2 O3 Ge1 132.9(3) 4_455 .
Ge2 O3 Ge1 132.9(3) 4_455 .
Ge3 O4 Ge1 135.2(3) . .
N1 C1 N1 43.0(11) . 8_664
N1 N1 C1 68.8(15) 8_664 .
N1 N1 C1 68.2(14) 8_664 8_664
C1 N1 C1 111.6(12) . 8_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O4 1.733(5) .
Ge1 O1 1.741(4) 4
Ge1 O1 1.740(4) .
Ge1 O3 1.754(4) .
Ge2 O2 1.727(5) .
Ge2 O2 1.727(5) 8_664
Ge2 O3 1.731(4) 5_554
Ge2 O3 1.731(4) 3_554
Ge3 O4 1.717(5) 7
Ge3 O4 1.717(5) .
Ge3 O2 1.743(4) 7
Ge3 O2 1.743(4) .
O1 Al1 1.741(4) 3_544
O1 Ge1 1.741(4) 3_544
O3 Al2 1.731(4) 4_455
O3 Ge2 1.731(4) 4_455
C1 N1 1.466(15) .
C1 N1 1.47(2) 8_664
N1 N1 1.08(3) 8_664
N1 C1 1.47(2) 8_664
