#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:13:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180495 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/64/7216455.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_7216455
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_sum            'C7 H29 Al3 Ge3 N7 Ni O12'
_chemical_formula_weight         760.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   16.4699(7)
_cell_length_b                   16.4699(7)
_cell_length_c                   16.4699(7)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.47
_cell_volume                     4467.6(3)
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22677
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.5842
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1466
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0389
_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)+(0.0679P)²+12.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                1216
_reflns_number_total             1466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42585a2.cif
_cod_data_source_block           zhp9b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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               7216455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-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
Ge1 Ge 0.07764(3) 0.84110(3) 0.06607(3) 0.01567(12) Uani 0.50 1 d P . .
Al1 Al 0.07764(3) 0.84110(3) 0.06607(3) 0.01567(12) Uani 0.50 1 d P . .
Ge2 Ge 0.13863(3) 0.74352(3) -0.08924(3) 0.01608(12) Uani 0.50 1 d P . .
Al2 Al 0.13863(3) 0.74352(3) -0.08924(3) 0.01608(12) Uani 0.50 1 d P . .
Ni1 Ni 0.33410(3) 0.66590(3) 0.16590(3) 0.03110(19) Uani 1 3 d S A .
O1 O 0.08551(16) 0.75740(16) 0.00135(16) 0.0355(7) Uani 1 1 d . . .
O2 O 0.11662(17) 0.81892(17) 0.16238(15) 0.0346(7) Uani 1 1 d . . .
O3 O -0.02420(16) 0.86735(18) 0.07860(15) 0.0343(7) Uani 1 1 d . . .
O4 O 0.21199(18) 0.66782(16) -0.07544(17) 0.0363(7) Uani 1 1 d . . .
N2 N 0.3381(3) 0.6630(3) 0.2952(2) 0.0661(15) Uani 1 1 d . . .
N1 N 0.4594(2) 0.6525(2) 0.1812(2) 0.0434(10) Uani 1 1 d . . .
H1A H 0.4771 0.6111 0.1502 0.052 Uiso 1 1 calc R A .
H1B H 0.4846 0.6980 0.1644 0.052 Uiso 1 1 calc R . .
C1 C 0.4805(3) 0.6369(5) 0.2656(3) 0.079(2) Uani 1 1 d . A .
C2 C 0.4298(6) 0.6796(6) 0.3162(6) 0.049(3) Uani 0.50 1 d P A 1
H2A H 0.4409 0.7372 0.3110 0.059 Uiso 0.50 1 calc PR A 1
H2B H 0.4402 0.6640 0.3721 0.059 Uiso 0.50 1 calc PR A 1
C2A C 0.4108(8) 0.6353(10) 0.3208(7) 0.080(5) Uani 0.50 1 d P A 2
H2AA H 0.4033 0.5795 0.3381 0.096 Uiso 0.50 1 calc PR A 2
H2AB H 0.4256 0.6662 0.3687 0.096 Uiso 0.50 1 calc PR A 2
C3 C 0.4689(8) 0.4689(8) 0.4689(8) 0.190(10) Uani 1 3 d S . .
N3 N 0.5362(17) 0.4605(18) 0.4051(16) 0.158(6) Uani 0.33 1 d PU . .
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'
Ni Ni 0.3393 1.1124 '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
O3 Ge1 O3 110.99(19) . 21_665
O3 Ge1 O1 109.81(13) . .
O3 Ge1 O1 108.57(13) 21_665 .
O3 Ge1 O2 107.29(13) . .
O3 Ge1 O2 109.02(14) 21_665 .
O1 Ge1 O2 111.17(13) . .
O4 Ge2 O1 112.04(13) 8 .
O4 Ge2 O4 107.26(17) 8 .
O1 Ge2 O4 109.17(13) . .
O4 Ge2 O2 108.06(14) 8 21_665
O1 Ge2 O2 107.65(13) . 21_665
O4 Ge2 O2 112.73(14) . 21_665
N1 Ni1 N1 91.56(15) . 7_564
N1 Ni1 N1 91.56(15) . 10_655
N1 Ni1 N1 91.56(15) 7_564 10_655
N1 Ni1 N2 170.32(17) . 7_564
N1 Ni1 N2 81.17(16) 7_564 7_564
N1 Ni1 N2 95.00(18) 10_655 7_564
N1 Ni1 N2 81.17(16) . .
N1 Ni1 N2 95.00(18) 7_564 .
N1 Ni1 N2 170.32(17) 10_655 .
N2 Ni1 N2 93.03(19) 7_564 .
N1 Ni1 N2 95.00(18) . 10_655
N1 Ni1 N2 170.32(17) 7_564 10_655
N1 Ni1 N2 81.17(16) 10_655 10_655
N2 Ni1 N2 93.03(19) 7_564 10_655
N2 Ni1 N2 93.03(19) . 10_655
Ge2 O1 Ge1 131.47(16) . .
Ge1 O2 Al2 128.44(16) . 17_566
Ge1 O2 Ge2 128.44(16) . 17_566
Al2 O2 Ge2 0.00(3) 17_566 17_566
Ge1 O3 Al1 126.74(16) . 17_566
Ge1 O3 Ge1 126.74(16) . 17_566
Al1 O3 Ge1 0.00(3) 17_566 17_566
Al2 O4 Ge2 0.00(3) 11_455 11_455
Al2 O4 Ge2 131.14(17) 11_455 .
Ge2 O4 Ge2 131.14(17) 11_455 .
C2A N2 C2 30.5(8) . .
C2A N2 Ni1 110.3(6) . .
C2 N2 Ni1 104.2(4) . .
C1 N1 Ni1 111.7(3) . .
C1 N1 H1A 109.3 . .
Ni1 N1 H1A 109.3 . .
C1 N1 H1B 109.3 . .
Ni1 N1 H1B 109.3 . .
H1A N1 H1B 107.9 . .
C2 C1 N1 110.1(6) . .
C2 C1 C2A 32.4(7) . .
N1 C1 C2A 114.1(6) . .
C1 C2 N2 111.1(7) . .
C1 C2 H2A 109.4 . .
N2 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
N2 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C2A C1 119.7(9) . .
N2 C2A H2AA 107.4 . .
C1 C2A H2AA 107.4 . .
N2 C2A H2AB 107.4 . .
C1 C2A H2AB 107.4 . .
H2AA C2A H2AB 106.9 . .
N3 C3 N3 119.91(14) 9 .
N3 C3 N3 119.91(15) 9 5
N3 C3 N3 119.91(14) . 5
N3 C3 C3 91.7(14) 9 13_666
N3 C3 C3 91.7(14) . 13_666
N3 C3 C3 91.7(14) 5 13_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 O3 1.744(3) .
Ge1 O3 1.745(3) 21_665
Ge1 O1 1.747(3) .
Ge1 O2 1.750(3) .
Ge2 O4 1.740(3) 8
Ge2 O1 1.745(3) .
Ge2 O4 1.751(3) .
Ge2 O2 1.759(3) 21_665
Ni1 N1 2.091(4) .
Ni1 N1 2.091(3) 7_564
Ni1 N1 2.091(3) 10_655
Ni1 N2 2.132(4) 7_564
Ni1 N2 2.132(4) .
Ni1 N2 2.132(4) 10_655
O2 Al2 1.759(3) 17_566
O2 Ge2 1.759(3) 17_566
O3 Al1 1.745(3) 17_566
O3 Ge1 1.745(3) 17_566
O4 Al2 1.740(3) 11_455
O4 Ge2 1.740(3) 11_455
N2 C2A 1.349(14) .
N2 C2 1.573(11) .
N1 C1 1.455(7) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
C1 C2 1.375(12) .
C1 C2A 1.464(14) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C3 N3 1.53(3) 9
C3 N3 1.53(3) .
C3 N3 1.53(3) 5
C3 C3 1.78(4) 13_666
