#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:31:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/70/7047047.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_7047047
loop_
_publ_author_name
'Tang, Hong An'
'Zhang, Miao Miao'
'Gong, Yun'
'Lin, Jian Hua'
_publ_section_title
;
 Coordination polymer-based supercapacitors with matched energy levels:
 enhanced capacity under visible light illumination in the presence of
 methanol.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11146
_journal_page_last               11157
_journal_paper_doi               10.1039/c8dt02166j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C18 H26 Cu Mo8 N14 O31'
_chemical_formula_weight         1765.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.2560(10)
_cell_angle_beta                 96.6660(10)
_cell_angle_gamma                101.133(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8080(6)
_cell_length_b                   11.9859(9)
_cell_length_c                   13.1421(11)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.8332
_cell_measurement_theta_min      2.4782
_cell_volume                     1192.71(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5966
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.573
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.458
_exptl_crystal_density_meas      2.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             845
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.272
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+4.8715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                3502
_reflns_number_total             4125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02166j2.cif
_cod_data_source_block           140420f
_cod_depositor_comments
'Adding full bibliography for 7047046--7047047.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7047047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
Cu1 Cu 0.5000 0.5000 0.0000 0.0218(3) Uani 1 2 d S
Mo1 Mo 0.55878(7) 0.78295(4) -0.08580(4) 0.01703(15) Uani 1 1 d .
Mo2 Mo 0.86324(7) 0.96228(4) 0.09031(4) 0.01510(15) Uani 1 1 d .
Mo3 Mo 0.94144(7) 0.71409(4) -0.03583(4) 0.01823(15) Uani 1 1 d .
Mo4 Mo 1.27177(7) 0.89572(4) 0.09910(4) 0.01580(15) Uani 1 1 d .
N3 N 0.4191(10) 0.6809(5) 0.4803(5) 0.0476(19) Uani 1 1 d .
H3 H 0.4810 0.7477 0.4762 0.057 Uiso 1 1 calc R
N2 N 0.3441(10) 0.6474(6) 0.5637(5) 0.0479(19) Uani 1 1 d .
N4 N 0.2842(8) 0.5027(5) 0.4352(4) 0.0295(13) Uani 1 1 d .
C9 C 0.4443(8) 0.6060(5) 0.3039(5) 0.0230(14) Uani 1 1 d .
N5 N 0.4943(7) 0.5663(4) 0.1426(4) 0.0233(12) Uani 1 1 d .
N1 N -0.0052(9) 0.3387(6) 0.7349(5) 0.0425(16) Uani 1 1 d .
H1A H -0.0571 0.2970 0.7773 0.051 Uiso 1 1 calc R
O8 O 0.7693(5) 0.8044(3) 0.0575(3) 0.0169(9) Uani 1 1 d .
O4 O 0.6926(5) 0.9534(3) -0.0548(3) 0.0180(9) Uani 1 1 d .
O5 O 0.7615(6) 0.7497(3) -0.1377(3) 0.0199(9) Uani 1 1 d .
O1 O 0.4748(6) 0.6446(3) -0.0550(3) 0.0216(9) Uani 1 1 d .
O2 O 0.4363(6) 0.7976(4) -0.1964(3) 0.0287(10) Uani 1 1 d .
O3 O 0.4160(5) 0.8457(3) 0.0198(3) 0.0204(9) Uani 1 1 d .
O11 O 1.0570(6) 0.9562(3) 0.1710(3) 0.0215(9) Uani 1 1 d .
O10 O 0.7291(6) 1.0034(4) 0.1717(3) 0.0264(10) Uani 1 1 d .
O9 O 0.9477(5) 1.1001(3) 0.0268(3) 0.0170(9) Uani 1 1 d .
O13 O 1.1093(5) 0.7528(3) 0.0931(3) 0.0194(9) Uani 1 1 d .
O7 O 0.8272(6) 0.5876(4) -0.0032(4) 0.0299(11) Uani 1 1 d .
O6 O 1.0774(6) 0.6787(4) -0.1187(4) 0.0315(11) Uani 1 1 d .
O12 O 1.3763(6) 0.9081(4) 0.2196(3) 0.0272(10) Uani 1 1 d .
O14 O 0.626(2) 0.8942(9) 0.4783(10) 0.193(7) Uani 1 1 d .
H14C H 0.6340 0.9499 0.4413 0.232 Uiso 1 1 d R
H14D H 0.7125 0.9095 0.5262 0.232 Uiso 1 1 d R
O15 O 0.261(3) 0.8862(15) 0.6218(10) 0.146(11) Uani 0.50 1 d P
H15C H 0.2825 0.8193 0.6161 0.175 Uiso 0.50 1 d PR
H15D H 0.2644 0.9075 0.6852 0.175 Uiso 0.50 1 d PR
O16 O 0.861(4) 0.759(2) 0.6587(12) 0.197(14) Uani 0.50 1 d P
H16C H 0.8360 0.7575 0.7199 0.236 Uiso 0.50 1 d PR
H16D H 0.8854 0.8288 0.6461 0.236 Uiso 0.50 1 d PR
O17 O 0.061(4) 0.008(2) 0.3893(14) 0.188(13) Uani 0.50 1 d P
H17C H 0.0655 -0.0119 0.3264 0.225 Uiso 0.50 1 d PR
H17D H -0.0313 0.0351 0.3928 0.225 Uiso 0.50 1 d PR
C7 C 0.3827(9) 0.5944(6) 0.4045(5) 0.0275(15) Uani 1 1 d .
C6 C 0.2654(10) 0.5401(6) 0.5336(5) 0.0321(16) Uani 1 1 d .
N6 N 0.4140(9) 0.5222(6) 0.2210(5) 0.0435(16) Uani 1 1 d .
H6 H 0.3542 0.4537 0.2197 0.052 Uiso 1 1 calc R
C8 C 0.5735(9) 0.6743(5) 0.1770(5) 0.0268(9) Uani 1 1 d .
H8 H 0.6392 0.7241 0.1384 0.032 Uiso 1 1 calc R
N7 N 0.5467(8) 0.7014(4) 0.2733(4) 0.0268(9) Uani 1 1 d .
C1 C 0.0683(11) 0.4465(7) 0.7659(6) 0.0406(19) Uani 1 1 d .
H1 H 0.0607 0.4766 0.8321 0.049 Uiso 1 1 calc R
C2 C 0.1552(10) 0.5135(7) 0.7015(5) 0.0352(17) Uani 1 1 d .
H2 H 0.2076 0.5891 0.7239 0.042 Uiso 1 1 calc R
C3 C 0.1657(9) 0.4693(6) 0.6023(5) 0.0306(16) Uani 1 1 d .
C4 C 0.0857(11) 0.3566(7) 0.5714(6) 0.044(2) Uani 1 1 d .
H4 H 0.0907 0.3246 0.5054 0.053 Uiso 1 1 calc R
C5 C -0.0013(12) 0.2926(8) 0.6393(7) 0.050(2) Uani 1 1 d .
H5 H -0.0575 0.2172 0.6189 0.060 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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 Cu1 O1 180.00(9) 2_665 .
O1 Cu1 N5 88.77(19) 2_665 .
O1 Cu1 N5 91.23(19) . .
O1 Cu1 N5 91.23(19) 2_665 2_665
O1 Cu1 N5 88.77(19) . 2_665
N5 Cu1 N5 180.00(12) . 2_665
O2 Mo1 O1 105.4(2) . .
O2 Mo1 O5 100.2(2) . .
O1 Mo1 O5 96.83(18) . .
O2 Mo1 O3 100.2(2) . .
O1 Mo1 O3 88.57(17) . .
O5 Mo1 O3 156.72(18) . .
O2 Mo1 O4 97.39(19) . .
O1 Mo1 O4 155.41(18) . .
O5 Mo1 O4 87.96(16) . .
O3 Mo1 O4 78.30(15) . .
O2 Mo1 O8 165.90(18) . .
O1 Mo1 O8 88.48(17) . .
O5 Mo1 O8 75.24(16) . .
O3 Mo1 O8 82.32(16) . .
O4 Mo1 O8 69.37(15) . .
O10 Mo2 O11 104.3(2) . .
O10 Mo2 O8 103.28(19) . .
O11 Mo2 O8 99.93(19) . .
O10 Mo2 O9 103.76(19) . .
O11 Mo2 O9 99.26(18) . .
O8 Mo2 O9 141.56(17) . .
O10 Mo2 O4 99.03(19) . .
O11 Mo2 O4 156.58(17) . .
O8 Mo2 O4 75.97(16) . .
O9 Mo2 O4 73.23(16) . .
O10 Mo2 O9 178.99(18) . 2_775
O11 Mo2 O9 75.98(16) . 2_775
O8 Mo2 O9 75.71(15) . 2_775
O9 Mo2 O9 77.11(16) . 2_775
O4 Mo2 O9 80.69(14) . 2_775
O6 Mo3 O7 106.2(2) . .
O6 Mo3 O5 97.6(2) . .
O7 Mo3 O5 99.2(2) . .
O6 Mo3 O13 100.1(2) . .
O7 Mo3 O13 96.7(2) . .
O5 Mo3 O13 151.79(17) . .
O6 Mo3 O9 94.02(19) . 2_775
O7 Mo3 O9 158.95(19) . 2_775
O5 Mo3 O9 83.65(16) . 2_775
O13 Mo3 O9 73.40(15) . 2_775
O6 Mo3 O8 165.50(19) . .
O7 Mo3 O8 87.44(19) . .
O5 Mo3 O8 74.79(16) . .
O13 Mo3 O8 82.87(16) . .
O9 Mo3 O8 73.11(14) 2_775 .
O12 Mo4 O3 105.2(2) . 1_655
O12 Mo4 O13 102.0(2) . .
O3 Mo4 O13 96.29(17) 1_655 .
O12 Mo4 O4 106.6(2) . 2_775
O3 Mo4 O4 95.08(17) 1_655 2_775
O13 Mo4 O4 145.13(19) . 2_775
O12 Mo4 O11 85.52(19) . .
O3 Mo4 O11 169.22(18) 1_655 .
O13 Mo4 O11 80.80(16) . .
O4 Mo4 O11 81.92(16) 2_775 .
O12 Mo4 O9 157.42(19) . 2_775
O3 Mo4 O9 97.30(17) 1_655 2_775
O13 Mo4 O9 73.89(16) . 2_775
O4 Mo4 O9 72.02(16) 2_775 2_775
O11 Mo4 O9 71.92(15) . 2_775
C7 N3 N2 110.1(6) . .
C7 N3 H3 125.0 . .
N2 N3 H3 125.0 . .
C6 N2 N3 102.7(6) . .
C7 N4 C6 102.4(6) . .
N7 C9 N6 106.4(5) . .
N7 C9 C7 126.7(6) . .
N6 C9 C7 126.9(6) . .
C8 N5 N6 106.3(5) . .
C8 N5 Cu1 122.2(4) . .
N6 N5 Cu1 131.5(4) . .
C1 N1 C5 121.9(7) . .
C1 N1 H1A 119.1 . .
C5 N1 H1A 119.1 . .
Mo2 O8 Mo3 112.94(18) . .
Mo2 O8 Mo1 107.99(17) . .
Mo3 O8 Mo1 90.16(14) . .
Mo4 O4 Mo1 146.8(2) 2_775 .
Mo4 O4 Mo2 107.26(18) 2_775 .
Mo1 O4 Mo2 105.90(17) . .
Mo1 O5 Mo3 115.6(2) . .
Mo1 O1 Cu1 152.9(3) . .
Mo4 O3 Mo1 173.3(3) 1_455 .
Mo2 O11 Mo4 117.9(2) . .
Mo2 O9 Mo3 151.6(2) . 2_775
Mo2 O9 Mo4 103.77(17) . 2_775
Mo3 O9 Mo4 94.34(15) 2_775 2_775
Mo2 O9 Mo2 102.89(16) . 2_775
Mo3 O9 Mo2 97.33(14) 2_775 2_775
Mo4 O9 Mo2 94.13(14) 2_775 2_775
Mo4 O13 Mo3 114.34(19) . .
H14C O14 H14D 107.9 . .
H15C O15 H15D 108.7 . .
H16C O16 H16D 108.4 . .
H17C O17 H17D 108.2 . .
N4 C7 N3 110.1(6) . .
N4 C7 C9 127.4(6) . .
N3 C7 C9 122.5(6) . .
N2 C6 N4 114.7(6) . .
N2 C6 C3 121.2(6) . .
N4 C6 C3 124.1(6) . .
N5 N6 C9 108.7(6) . .
N5 N6 H6 125.6 . .
C9 N6 H6 125.6 . .
N7 C8 N5 111.8(5) . .
N7 C8 H8 124.1 . .
N5 C8 H8 124.1 . .
C8 N7 C9 106.8(5) . .
N1 C1 C2 120.3(7) . .
N1 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
C1 C2 C3 120.1(7) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 118.4(6) . .
C4 C3 C6 121.2(6) . .
C2 C3 C6 120.3(7) . .
C5 C4 C3 119.3(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
N1 C5 C4 120.0(8) . .
N1 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.962(4) 2_665
Cu1 O1 1.962(4) .
Cu1 N5 1.990(5) .
Cu1 N5 1.990(5) 2_665
Mo1 O2 1.685(5) .
Mo1 O1 1.757(4) .
Mo1 O5 1.893(4) .
Mo1 O3 2.065(4) .
Mo1 O4 2.094(4) .
Mo1 O8 2.315(4) .
Mo2 O10 1.693(4) .
Mo2 O11 1.761(4) .
Mo2 O8 1.891(4) .
Mo2 O9 1.942(4) .
Mo2 O4 2.180(4) .
Mo2 O9 2.426(4) 2_775
Mo3 O6 1.693(4) .
Mo3 O7 1.715(4) .
Mo3 O5 1.956(4) .
Mo3 O13 1.984(4) .
Mo3 O9 2.217(4) 2_775
Mo3 O8 2.287(4) .
Mo4 O12 1.678(4) .
Mo4 O3 1.776(4) 1_655
Mo4 O13 1.915(4) .
Mo4 O4 1.919(4) 2_775
Mo4 O11 2.228(4) .
Mo4 O9 2.250(4) 2_775
N3 C7 1.348(9) .
N3 N2 1.353(8) .
N3 H3 0.8600 .
N2 C6 1.324(9) .
N4 C7 1.331(8) .
N4 C6 1.371(9) .
C9 N7 1.378(8) .
C9 N6 1.392(9) .
C9 C7 1.466(8) .
N5 C8 1.343(8) .
N5 N6 1.355(8) .
N1 C1 1.321(10) .
N1 C5 1.342(10) .
N1 H1A 0.8600 .
O4 Mo4 1.919(4) 2_775
O3 Mo4 1.776(4) 1_455
O9 Mo3 2.217(4) 2_775
O9 Mo4 2.250(4) 2_775
O9 Mo2 2.426(4) 2_775
O14 H14C 0.8501 .
O14 H14D 0.8501 .
O15 H15C 0.8500 .
O15 H15D 0.8501 .
O16 H16C 0.8499 .
O16 H16D 0.8502 .
O17 H17C 0.8501 .
O17 H17D 0.8499 .
C6 C3 1.470(9) .
N6 H6 0.8600 .
C8 N7 1.334(8) .
C8 H8 0.9300 .
C1 C2 1.358(10) .
C1 H1 0.9300 .
C2 C3 1.389(10) .
C2 H2 0.9300 .
C3 C4 1.382(11) .
C4 C5 1.374(11) .
C4 H4 0.9300 .
C5 H5 0.9300 .
