#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:10:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198633 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/52/7225284.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_7225284
loop_
_publ_author_name
'Wu, Panfeng'
'Xue, Qi'
'Dong, Xinbo'
'Zhang, Yanjie'
'Liu, Bin'
'Hu, Huaiming'
'Xue, Ganglin'
_publ_section_title
;
 pH-Dependent assembly of three novel inorganic--organic hybrids based on
 different isopolymolybdates and CuI/II(bbx)nunits
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5320
_journal_paper_doi               10.1039/C6CE00776G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C48 H40 Cu2 Mo8 N16 O26'
_chemical_formula_weight         2151.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-07 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.687(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.795(3)
_cell_length_b                   17.242(4)
_cell_length_c                   16.094(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3299.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16391
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0385
_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)+(0.0373P)²+5.2153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                4393
_reflns_number_total             5887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00776g2.cif
_cod_data_source_block           xb8161_0m
_cod_depositor_comments
;Adding full bibliography for 7225284--7225286.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrn' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3299.0(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7225284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
N8 N 0.8344(4) -0.2400(3) 0.1348(4) 0.0290(13) Uani 1 1 d .
C23 C 0.8652(6) -0.2677(5) 0.0679(5) 0.044(2) Uani 1 1 d .
H23 H 0.8879 -0.3183 0.0636 0.053 Uiso 1 1 calc R
C24 C 0.8574(6) -0.2101(5) 0.0089(5) 0.044(2) Uani 1 1 d .
H24 H 0.8755 -0.2132 -0.0420 0.053 Uiso 1 1 calc R
N7 N 0.8177(4) -0.1462(3) 0.0386(4) 0.0301(13) Uani 1 1 d .
C20 C 0.7988(5) -0.0704(4) -0.0001(4) 0.0302(16) Uani 1 1 d .
C19 C 0.8485(7) -0.0471(5) -0.0582(5) 0.053(2) Uani 1 1 d .
H19 H 0.8946 -0.0811 -0.0739 0.063 Uiso 1 1 calc R
C18 C 0.8302(8) 0.0264(6) -0.0929(6) 0.068(3) Uani 1 1 d .
H18 H 0.8644 0.0420 -0.1320 0.081 Uiso 1 1 calc R
N4 N 1.4857(4) 0.1986(3) 0.2313(4) 0.0279(13) Uani 1 1 d .
C11 C 1.4175(5) 0.2572(4) 0.2246(4) 0.0296(15) Uani 1 1 d .
H11 H 1.4351 0.3086 0.2184 0.036 Uiso 1 1 calc R
C12 C 1.4293(6) 0.1357(5) 0.2396(6) 0.053(2) Uani 1 1 d .
H12 H 1.4567 0.0852 0.2449 0.063 Uiso 1 1 calc R
C10 C 1.3264(6) 0.1558(5) 0.2392(6) 0.054(2) Uani 1 1 d .
H10 H 1.2722 0.1230 0.2456 0.065 Uiso 1 1 calc R
Mo1 Mo 0.99830(4) 0.08720(3) 0.54806(4) 0.02260(14) Uani 1 1 d .
Mo2 Mo 0.99764(4) -0.00911(3) 0.73134(4) 0.02390(15) Uani 1 1 d .
Mo3 Mo 0.75893(4) -0.00242(3) 0.29799(4) 0.02405(14) Uani 1 1 d .
Mo4 Mo 0.77603(5) -0.03207(4) 0.50484(4) 0.02904(16) Uani 1 1 d .
Cu1 Cu 0.64425(6) 0.21324(5) 0.24614(5) 0.02515(19) Uani 1 1 d .
O1 O 0.9053(4) 0.0077(3) 0.6119(3) 0.0328(11) Uani 1 1 d .
O2 O 1.0982(3) 0.0752(2) 0.6670(3) 0.0244(10) Uani 1 1 d .
O3 O 1.1375(4) -0.0485(3) 0.7537(3) 0.0355(12) Uani 1 1 d .
O4 O 0.9307(4) -0.0807(3) 0.7638(3) 0.0405(12) Uani 1 1 d .
O5 O 0.9963(4) 0.0674(3) 0.7966(3) 0.0358(12) Uani 1 1 d .
O6 O 1.0848(3) 0.1221(3) 0.4957(3) 0.0288(10) Uani 1 1 d .
O7 O 0.8958(3) 0.0262(2) 0.4537(3) 0.0216(9) Uani 1 1 d .
O8 O 0.7315(4) -0.1033(3) 0.5562(3) 0.0516(15) Uani 1 1 d .
O9 O 0.6902(4) 0.0437(3) 0.4992(3) 0.0435(13) Uani 1 1 d .
O10 O 0.7200(3) -0.0614(3) 0.3824(3) 0.0261(10) Uani 1 1 d .
O11 O 0.6981(3) 0.0844(3) 0.3040(3) 0.0325(11) Uani 1 1 d .
O12 O 0.6721(4) -0.0451(3) 0.2034(3) 0.0377(12) Uani 1 1 d .
O13 O 0.9190(4) 0.1643(3) 0.5548(3) 0.0355(11) Uani 1 1 d .
N1 N 0.8022(4) 0.2414(3) 0.2670(3) 0.0268(12) Uani 1 1 d .
N2 N 0.9650(4) 0.2719(3) 0.2628(3) 0.0275(13) Uani 1 1 d .
N5 N 0.6163(4) 0.1764(3) 0.1228(3) 0.0286(13) Uani 1 1 d .
C13 C 0.6928(6) 0.1394(4) 0.1013(4) 0.0358(18) Uani 1 1 d .
H13 H 0.7686 0.1374 0.1378 0.043 Uiso 1 1 calc R
C8 C 1.2245(5) 0.2819(4) 0.2159(4) 0.0282(15) Uani 1 1 d .
C2 C 0.8866(5) 0.2132(4) 0.3429(4) 0.0300(16) Uani 1 1 d .
H2 H 0.8755 0.1855 0.3885 0.036 Uiso 1 1 calc R
C4 C 1.0489(5) 0.3009(4) 0.2310(4) 0.0265(15) Uani 1 1 d .
C22 C 0.8058(5) -0.1684(4) 0.1146(4) 0.0272(15) Uani 1 1 d .
H22 H 0.7798 -0.1359 0.1489 0.033 Uiso 1 1 calc R
C1 C 0.8524(5) 0.2765(4) 0.2208(4) 0.0280(15) Uani 1 1 d .
H1 H 0.8158 0.3013 0.1665 0.034 Uiso 1 1 calc R
C9 C 1.1435(5) 0.2562(4) 0.2478(4) 0.0250(14) Uani 1 1 d .
H9 H 1.1530 0.2101 0.2796 0.030 Uiso 1 1 calc R
C3 C 0.9868(5) 0.2324(4) 0.3400(4) 0.0296(16) Uani 1 1 d .
H3 H 1.0572 0.2208 0.3826 0.036 Uiso 1 1 calc R
C5 C 1.0344(5) 0.3705(4) 0.1866(5) 0.042(2) Uani 1 1 d .
H5 H 0.9709 0.4007 0.1778 0.050 Uiso 1 1 calc R
C14 C 0.5178(6) 0.1649(5) 0.0509(5) 0.043(2) Uani 1 1 d .
H14 H 0.4479 0.1846 0.0455 0.052 Uiso 1 1 calc R
C15 C 0.5381(5) 0.1204(5) -0.0110(5) 0.0392(19) Uani 1 1 d .
H15 H 0.4858 0.1036 -0.0653 0.047 Uiso 1 1 calc R
N6 N 0.6499(4) 0.1054(3) 0.0222(4) 0.0311(13) Uani 1 1 d .
C16 C 0.7130(5) 0.0539(4) -0.0106(4) 0.0297(16) Uani 1 1 d .
C17 C 0.7609(7) 0.0782(5) -0.0705(5) 0.058(2) Uani 1 1 d .
H17 H 0.7473 0.1276 -0.0951 0.069 Uiso 1 1 calc R
C6 C 1.1172(6) 0.3952(5) 0.1550(5) 0.050(2) Uani 1 1 d .
H6 H 1.1086 0.4420 0.1244 0.060 Uiso 1 1 calc R
C7 C 1.2106(5) 0.3507(4) 0.1689(5) 0.0387(18) Uani 1 1 d .
H7 H 1.2647 0.3666 0.1467 0.046 Uiso 1 1 calc R
N3 N 1.3197(4) 0.2335(3) 0.2278(3) 0.0263(12) Uani 1 1 d .
C21 C 0.7302(5) -0.0204(4) 0.0233(4) 0.0302(16) Uani 1 1 d .
H21 H 0.6956 -0.0368 0.0619 0.036 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'
Mo Mo -1.6832 0.6857 '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'
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
C22 N8 C23 105.9(6) . .
C22 N8 Cu1 123.4(4) . 2_645
C23 N8 Cu1 129.6(5) . 2_645
C24 C23 N8 109.3(7) . .
C23 C24 N7 106.6(6) . .
C22 N7 C24 105.7(6) . .
C22 N7 C20 126.8(6) . .
C24 N7 C20 127.4(5) . .
C19 C20 C21 120.4(7) . .
C19 C20 N7 121.2(6) . .
C21 C20 N7 118.4(6) . .
C18 C19 C20 119.8(7) . .
C19 C18 C17 121.1(7) . .
C11 N4 C12 105.4(5) . .
C11 N4 Cu1 122.3(5) . 1_655
C12 N4 Cu1 131.5(5) . 1_655
N4 C11 N3 111.4(6) . .
N4 C12 C10 110.5(7) . .
N3 C10 C12 105.4(6) . .
O13 Mo1 O6 105.3(2) . .
O13 Mo1 O2 102.6(2) . .
O6 Mo1 O2 102.60(19) . .
O13 Mo1 O7 103.3(2) . .
O6 Mo1 O7 100.29(19) . .
O2 Mo1 O7 139.17(18) . .
O13 Mo1 O1 91.0(2) . .
O6 Mo1 O1 163.50(19) . .
O2 Mo1 O1 75.38(16) . .
O7 Mo1 O1 73.16(16) . .
O13 Mo1 O7 175.52(18) . 3_756
O6 Mo1 O7 79.08(18) . 3_756
O2 Mo1 O7 75.28(16) . 3_756
O7 Mo1 O7 76.46(16) . 3_756
O1 Mo1 O7 84.61(15) . 3_756
O5 Mo2 O4 104.8(2) . .
O5 Mo2 O3 113.7(2) . .
O4 Mo2 O3 103.8(2) . .
O5 Mo2 O1 111.7(2) . .
O4 Mo2 O1 103.4(2) . .
O3 Mo2 O1 117.5(2) . .
O5 Mo2 O2 85.74(18) . .
O4 Mo2 O2 169.43(19) . .
O3 Mo2 O2 70.63(17) . .
O1 Mo2 O2 72.56(16) . .
O12 Mo3 O11 105.8(2) . .
O12 Mo3 O10 98.7(2) . .
O11 Mo3 O10 100.58(19) . .
O12 Mo3 O3 97.6(2) . 3_756
O11 Mo3 O3 91.4(2) . 3_756
O10 Mo3 O3 156.26(17) . 3_756
O12 Mo3 O2 101.4(2) . 3_756
O11 Mo3 O2 150.80(19) . 3_756
O10 Mo3 O2 85.49(17) . 3_756
O3 Mo3 O2 74.45(17) 3_756 3_756
O12 Mo3 O7 165.3(2) . .
O11 Mo3 O7 86.33(17) . .
O10 Mo3 O7 70.39(15) . .
O3 Mo3 O7 90.22(16) 3_756 .
O2 Mo3 O7 68.69(14) 3_756 .
O9 Mo4 O8 104.9(3) . .
O9 Mo4 O10 99.3(2) . .
O8 Mo4 O10 104.3(2) . .
O9 Mo4 O1 95.4(2) . .
O8 Mo4 O1 98.5(2) . .
O10 Mo4 O1 148.51(17) . .
O9 Mo4 O7 98.9(2) . .
O8 Mo4 O7 155.4(2) . .
O10 Mo4 O7 77.55(15) . .
O1 Mo4 O7 72.78(16) . .
O9 Mo4 O6 169.8(2) . 3_756
O8 Mo4 O6 85.1(2) . 3_756
O10 Mo4 O6 79.48(16) . 3_756
O1 Mo4 O6 81.10(17) . 3_756
O7 Mo4 O6 70.94(14) . 3_756
N4 Cu1 N1 172.7(2) 1_455 .
N4 Cu1 N5 92.3(2) 1_455 .
N1 Cu1 N5 92.4(2) . .
N4 Cu1 N8 86.5(2) 1_455 2_655
N1 Cu1 N8 88.3(2) . 2_655
N5 Cu1 N8 174.5(2) . 2_655
N4 Cu1 O11 93.62(19) 1_455 .
N1 Cu1 O11 91.84(19) . .
N5 Cu1 O11 90.65(19) . .
N8 Cu1 O11 94.77(19) 2_655 .
Mo2 O1 Mo4 146.4(3) . .
Mo2 O1 Mo1 108.54(19) . .
Mo4 O1 Mo1 102.57(17) . .
Mo1 O2 Mo3 122.2(2) . 3_756
Mo1 O2 Mo2 103.51(17) . .
Mo3 O2 Mo2 94.25(16) 3_756 .
Mo2 O3 Mo3 120.4(2) . 3_756
Mo1 O6 Mo4 113.1(2) . 3_756
Mo1 O7 Mo4 108.51(18) . .
Mo1 O7 Mo1 103.54(16) . 3_756
Mo4 O7 Mo1 96.06(15) . 3_756
Mo1 O7 Mo3 156.7(2) . .
Mo4 O7 Mo3 87.65(13) . .
Mo1 O7 Mo3 90.96(13) 3_756 .
Mo4 O10 Mo3 120.0(2) . .
Mo3 O11 Cu1 149.2(2) . .
C1 N1 C2 106.2(5) . .
C1 N1 Cu1 134.9(4) . .
C2 N1 Cu1 118.5(4) . .
C1 N2 C3 108.0(5) . .
C1 N2 C4 126.9(5) . .
C3 N2 C4 125.1(5) . .
C13 N5 C14 104.4(6) . .
C13 N5 Cu1 122.7(4) . .
C14 N5 Cu1 131.1(4) . .
N5 C13 N6 112.5(6) . .
C7 C8 C9 120.9(6) . .
C7 C8 N3 120.3(6) . .
C9 C8 N3 118.7(6) . .
C3 C2 N1 109.1(6) . .
C5 C4 C9 122.1(6) . .
C5 C4 N2 120.9(5) . .
C9 C4 N2 117.0(6) . .
N8 C22 N7 112.6(6) . .
N1 C1 N2 110.4(6) . .
C4 C9 C8 118.2(6) . .
C2 C3 N2 106.3(6) . .
C4 C5 C6 118.6(6) . .
C15 C14 N5 109.5(6) . .
N6 C15 C14 106.3(6) . .
C13 N6 C15 107.2(6) . .
C13 N6 C16 122.8(6) . .
C15 N6 C16 129.3(6) . .
C21 C16 C17 120.7(6) . .
C21 C16 N6 117.5(6) . .
C17 C16 N6 121.7(6) . .
C16 C17 C18 118.2(7) . .
C7 C6 C5 120.2(7) . .
C6 C7 C8 119.9(6) . .
C11 N3 C10 107.2(5) . .
C11 N3 C8 125.5(6) . .
C10 N3 C8 127.2(5) . .
C16 C21 C20 119.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N8 C22 1.295(8) .
N8 C23 1.361(8) .
N8 Cu1 2.003(5) 2_645
C23 C24 1.353(10) .
C24 N7 1.372(9) .
N7 C22 1.343(8) .
N7 C20 1.429(9) .
C20 C19 1.371(9) .
C20 C21 1.378(9) .
C19 C18 1.369(11) .
C18 C17 1.396(11) .
N4 C11 1.313(8) .
N4 C12 1.336(9) .
N4 Cu1 1.969(5) 1_655
C11 N3 1.336(7) .
C12 C10 1.359(9) .
C10 N3 1.350(9) .
Mo1 O13 1.700(4) .
Mo1 O6 1.729(4) .
Mo1 O2 1.880(4) .
Mo1 O7 1.913(4) .
Mo1 O1 2.293(4) .
Mo1 O7 2.385(4) 3_756
Mo2 O5 1.689(4) .
Mo2 O4 1.692(5) .
Mo2 O3 1.822(4) .
Mo2 O1 1.869(4) .
Mo2 O2 2.413(4) .
Mo3 O12 1.686(4) .
Mo3 O11 1.707(4) .
Mo3 O10 1.905(4) .
Mo3 O3 2.008(4) 3_756
Mo3 O2 2.114(4) 3_756
Mo3 O7 2.519(4) .
Mo4 O9 1.687(5) .
Mo4 O8 1.692(5) .
Mo4 O10 1.900(4) .
Mo4 O1 2.017(4) .
Mo4 O7 2.229(4) .
Mo4 O6 2.364(4) 3_756
Cu1 N4 1.969(5) 1_455
Cu1 N1 1.983(5) .
Cu1 N5 1.987(5) .
Cu1 N8 2.003(5) 2_655
Cu1 O11 2.408(5) .
O2 Mo3 2.114(4) 3_756
O3 Mo3 2.008(4) 3_756
O6 Mo4 2.364(4) 3_756
O7 Mo1 2.385(4) 3_756
N1 C1 1.297(7) .
N1 C2 1.384(8) .
N2 C1 1.349(7) .
N2 C3 1.353(8) .
N2 C4 1.439(7) .
N5 C13 1.316(8) .
N5 C14 1.375(8) .
C13 N6 1.324(8) .
C8 C7 1.382(9) .
C8 C9 1.387(8) .
C8 N3 1.430(8) .
C2 C3 1.341(8) .
C4 C5 1.374(9) .
C4 C9 1.375(8) .
C5 C6 1.400(9) .
C14 C15 1.356(9) .
C15 N6 1.354(8) .
N6 C16 1.426(8) .
C16 C21 1.377(9) .
C16 C17 1.385(9) .
C6 C7 1.368(9) .
