#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:45:18 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219764 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514580.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_4514580
loop_
_publ_author_name
'Hou, Yan'
'Chai, Dongfeng'
'Li, Bonan'
'Pang, Haijun'
'Ma, Huiyuan'
'Wang, Xinming'
'Tan, Lichao'
_publ_section_title
;
 Polyoxometalate-Incorporated Metallacalixarene@Graphene Composite
 Electrodes for High-Performance Supercapacitors.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              20845
_journal_page_last               20853
_journal_paper_doi               10.1021/acsami.9b04649
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C12 H17 Ag5 N18 O40 Si Mo12'
_chemical_formula_sum            'C12 H17 Ag5 Mo12 N18 O40 Si'
_chemical_formula_weight         2772.0672
_space_group_IT_number           162
_space_group_name_Hall           '-P 3 2'
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   12.157(5)
_cell_length_b                   12.157(5)
_cell_length_c                   10.457(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.250
_cell_measurement_theta_min      7
_cell_volume                     1338.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25238
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.597
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1279.2
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.428
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1189
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+49.2541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                1037
_reflns_number_total             1197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b04649_si_002.cif
_cod_data_source_block           ha
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1338.4(15)
_cod_original_sg_symbol_Hall     -P32
_cod_original_sg_symbol_H-M      'P-31m  '
_cod_original_formula_sum        'C12 H17 Ag5 N18 O40 Si Mo12'
_cod_database_code               4514580
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z'
'-x, -x+y, z'
'x-y, -y, z'
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
Mo1 Mo 0.16658(12) 0.0000 0.72515(13) 0.0439(5) Uani 1 2 d SU
Mo2 Mo 0.16695(6) -0.16695(6) 1.0000 0.0406(5) Uani 1 2 d SU
Si1 Si 0.0000 0.0000 1.0000 0.0190(16) Uani 1 12 d SU
O1 O 0.2468(13) 0.0000 0.5979(14) 0.061(3) Uani 1 2 d SU
O2 O 0.2448(5) -0.2448(5) 1.0000 0.053(3) Uani 1 2 d SU
O5 O 0.0000 0.0000 0.845(4) 0.045(4) Uani 0.50 6 d SPU
O6 O 0.1256(15) 0.0000 0.9483(16) 0.020(3) Uani 0.50 2 d SPU
O4 O 0.3021(16) 0.0000 1.0306(14) 0.068(4) Uani 1 2 d SU
O7 O 0.0000 -0.1250(12) 0.6849(16) 0.061(3) Uani 1 2 d SU
O3 O 0.1782(11) -0.1251(9) 0.8235(10) 0.069(3) Uani 1 1 d U
Ag1 Ag 0.5559(4) -0.22205(18) 0.5000 0.0589(9) Uani 0.50 2 d SPU
Ag2 Ag 0.3333 -0.3333 0.7792(5) 0.0559(10) Uani 0.48 3 d SP
N2 N 0.4953(18) 0.0000 0.782(2) 0.086(7) Uani 1 2 d S
N1 N 0.5630(18) -0.0683(18) 0.6273(13) 0.094(6) Uani 1 1 d U
C1 C 0.4793(18) -0.1032(18) 0.7246(12) 0.063(4) Uani 1 1 d .
H1A H 0.4202 -0.1862 0.7473 0.076 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Ag Ag -0.8970 1.1010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0820 0.0700 '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 Mo1 O7 102.6(6) . .
O1 Mo1 O7 102.6(6) . 2
O7 Mo1 O7 89.3(9) . 2
O1 Mo1 O3 99.0(6) . 12
O7 Mo1 O3 158.4(6) . 12
O7 Mo1 O3 87.4(6) 2 12
O1 Mo1 O3 99.0(6) . .
O7 Mo1 O3 87.4(6) . .
O7 Mo1 O3 158.4(6) 2 .
O3 Mo1 O3 87.9(6) 12 .
O1 Mo1 O5 158.0(11) . .
O7 Mo1 O5 62.9(7) . .
O7 Mo1 O5 62.9(7) 2 .
O3 Mo1 O5 96.8(8) 12 .
O3 Mo1 O5 96.8(8) . .
O1 Mo1 O6 155.8(7) . .
O7 Mo1 O6 94.5(6) . .
O7 Mo1 O6 94.5(6) 2 .
O3 Mo1 O6 64.5(5) 12 .
O3 Mo1 O6 64.5(5) . .
O5 Mo1 O6 46.2(10) . .
O2 Mo2 O4 100.2(6) . 8_557
O2 Mo2 O4 100.2(6) . .
O4 Mo2 O4 159.6(11) 8_557 .
O2 Mo2 O3 99.8(4) . .
O4 Mo2 O3 88.3(6) 8_557 .
O4 Mo2 O3 88.2(5) . .
O2 Mo2 O3 99.8(4) . 4_557
O4 Mo2 O3 88.2(5) 8_557 4_557
O4 Mo2 O3 88.3(6) . 4_557
O3 Mo2 O3 160.4(8) . 4_557
O2 Mo2 O6 156.9(4) . .
O4 Mo2 O6 96.3(7) 8_557 .
O4 Mo2 O6 64.2(6) . .
O3 Mo2 O6 64.5(6) . .
O3 Mo2 O6 96.8(6) 4_557 .
O2 Mo2 O6 156.9(4) . 8_557
O4 Mo2 O6 64.2(6) 8_557 8_557
O4 Mo2 O6 96.3(7) . 8_557
O3 Mo2 O6 96.8(6) . 8_557
O3 Mo2 O6 64.5(6) 4_557 8_557
O6 Mo2 O6 46.2(8) . 8_557
O5 Si1 O5 180.000(13) . 7_557
O5 Si1 O6 70.5(6) . 3
O5 Si1 O6 109.5(6) 7_557 3
O5 Si1 O6 109.5(6) . 9_557
O5 Si1 O6 70.5(6) 7_557 9_557
O6 Si1 O6 180.0(11) 3 9_557
O5 Si1 O6 109.5(6) . 8_557
O5 Si1 O6 70.5(6) 7_557 8_557
O6 Si1 O6 70.5(6) 3 8_557
O6 Si1 O6 109.5(6) 9_557 8_557
O5 Si1 O6 70.5(6) . .
O5 Si1 O6 109.5(6) 7_557 .
O6 Si1 O6 109.5(6) 3 .
O6 Si1 O6 70.5(6) 9_557 .
O6 Si1 O6 70.5(6) 8_557 .
O5 Si1 O6 109.5(6) . 7_557
O5 Si1 O6 70.5(6) 7_557 7_557
O6 Si1 O6 70.5(6) 3 7_557
O6 Si1 O6 109.5(6) 9_557 7_557
O6 Si1 O6 109.5(6) 8_557 7_557
O6 Si1 O6 180.000(1) . 7_557
O5 Si1 O6 70.5(6) . 2
O5 Si1 O6 109.5(6) 7_557 2
O6 Si1 O6 109.5(6) 3 2
O6 Si1 O6 70.5(6) 9_557 2
O6 Si1 O6 180.000(1) 8_557 2
O6 Si1 O6 109.5(6) . 2
O6 Si1 O6 70.5(6) 7_557 2
Mo1 O1 Ag1 121.6(3) . 2_545
Mo1 O1 Ag1 121.6(3) . 7_656
Ag1 O1 Ag1 115.8(5) 2_545 7_656
Si1 O5 Mo1 121.8(9) . 3
Si1 O5 Mo1 121.8(9) . .
Mo1 O5 Mo1 94.8(12) 3 .
Si1 O5 Mo1 121.8(9) . 2
Mo1 O5 Mo1 94.8(12) 3 2
Mo1 O5 Mo1 94.8(12) . 2
Si1 O6 Mo2 121.6(5) . 9_557
Si1 O6 Mo2 121.6(5) . .
Mo2 O6 Mo2 95.0(6) 9_557 .
Si1 O6 Mo1 121.5(9) . .
Mo2 O6 Mo1 95.1(5) 9_557 .
Mo2 O6 Mo1 95.1(5) . .
Mo2 O4 Mo2 136.3(10) . 9_557
Mo1 O7 Mo1 138.8(9) . 3
Mo1 O3 Mo2 135.7(7) . .
N1 Ag1 N1 176.2(10) 5_546 .
N1 Ag1 O1 75.8(5) 5_546 3_655
N1 Ag1 O1 101.3(5) . 3_655
N1 Ag1 O1 101.3(5) 5_546 7_656
N1 Ag1 O1 75.8(5) . 7_656
O1 Ag1 O1 82.3(7) 3_655 7_656
C1 Ag2 C1 115.0(2) 2_545 .
C1 Ag2 C1 115.0(2) 2_545 3_655
C1 Ag2 C1 115.0(2) . 3_655
C1 N2 C1 112(2) . 12
C1 N1 N1 105.8(11) . 12
C1 N1 Ag1 118.3(14) . .
N1 N1 Ag1 135.7(5) 12 .
N2 C1 N1 108.4(18) . .
N2 C1 Ag2 130.1(12) . .
N1 C1 Ag2 121.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.650(14) .
Mo1 O7 1.874(6) .
Mo1 O7 1.874(6) 2
Mo1 O3 1.898(10) 12
Mo1 O3 1.898(10) .
Mo1 O5 2.38(2) .
Mo1 O6 2.386(17) .
Mo2 O2 1.639(11) .
Mo2 O4 1.894(7) 8_557
Mo2 O4 1.894(7) .
Mo2 O3 1.902(10) .
Mo2 O3 1.902(10) 4_557
Mo2 O6 2.384(12) .
Mo2 O6 2.384(12) 8_557
Si1 O5 1.62(5) .
Si1 O5 1.62(5) 7_557
Si1 O6 1.620(18) 3
Si1 O6 1.620(18) 9_557
Si1 O6 1.620(18) 8_557
Si1 O6 1.620(18) .
Si1 O6 1.620(18) 7_557
Si1 O6 1.620(18) 2
O1 Ag1 2.759(8) 2_545
O1 Ag1 2.759(8) 7_656
O5 Mo1 2.38(2) 3
O5 Mo1 2.38(2) 2
O6 Mo2 2.384(12) 9_557
O4 Mo2 1.894(7) 9_557
O7 Mo1 1.874(6) 3
Ag1 N1 2.261(15) 5_546
Ag1 N1 2.261(15) .
Ag1 O1 2.759(8) 3_655
Ag1 O1 2.759(8) 7_656
Ag2 C1 2.517(19) 2_545
Ag2 C1 2.517(19) .
Ag2 C1 2.517(19) 3_655
N2 C1 1.314(19) .
N2 C1 1.314(19) 12
N1 C1 1.35(2) .
N1 N1 1.44(4) 12
