#------------------------------------------------------------------------------
#$Date: 2016-04-05 17:33:59 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181542 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/88/7118815.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_7118815
loop_
_publ_author_name
'Shi, Dongying'
'He, Cheng'
'Sun, Wenlong'
'Ming, Zheng'
'Meng, Changgong'
'Duan, Chunying'
_publ_section_title
;
 A photosensitizing decatungstate-based MOF as heterogeneous photocatalyst
 for the selective C-H alkylation of aliphatic nitriles.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4714
_journal_page_last               4717
_journal_paper_doi               10.1039/c6cc00862c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C60 H54 Cl2 Cu4 N12 O35 W10'
_chemical_formula_weight         3666.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-18 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 124.2110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.0634(15)
_cell_length_b                   17.3159(12)
_cell_length_c                   15.642(2)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.35
_cell_volume                     4494.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16005
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    13.804
_exptl_absorpt_correction_T_max  0.1689
_exptl_absorpt_correction_T_min  0.1363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.911
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0392
_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)+(0.0552P)²+64.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                3831
_reflns_number_total             5238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00862c2.cif
_cod_data_source_block           DT-BPY
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7118815--7118816.cif.
;
_cod_original_cell_volume        4494.1(7)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7118815
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
W1 W 0.65236(3) 0.5000 0.50895(4) 0.02060(14) Uani 1 2 d S
W2 W 0.74094(4) 0.5000 0.76044(5) 0.02686(16) Uani 1 2 d S
W3 W 0.60809(2) 0.63364(2) 0.61634(3) 0.02047(12) Uani 1 1 d .
W4 W 0.56357(4) 0.5000 0.72392(4) 0.02276(15) Uani 1 2 d S
Cu1 Cu 0.27654(11) 0.5000 0.80102(14) 0.0210(4) Uani 1 2 d S
Cu2 Cu 0.47161(11) 1.0000 0.55227(14) 0.0236(4) Uani 1 2 d S
O1 O 0.5000 0.6279(5) 0.5000 0.023(2) Uani 1 2 d S
O2 O 0.4580(5) 0.5000 0.6042(7) 0.022(2) Uani 1 2 d S
O3 O 0.6097(5) 0.5000 0.6199(7) 0.020(2) Uani 1 2 d S
O4 O 0.8388(6) 0.5000 0.8658(9) 0.041(3) Uani 1 2 d S
O5 O 0.6428(4) 0.6077(4) 0.5281(5) 0.0222(14) Uani 1 1 d .
O6 O 0.6800(6) 0.5000 0.8194(7) 0.024(2) Uani 1 2 d S
O7 O 0.5711(4) 0.6078(4) 0.7019(5) 0.0231(15) Uani 1 1 d .
O8 O 0.6193(4) 0.7320(4) 0.6293(6) 0.0291(17) Uani 1 1 d .
O9 O 0.7148(4) 0.6081(4) 0.7316(5) 0.0265(16) Uani 1 1 d .
O10 O 0.7507(6) 0.5000 0.6461(8) 0.026(2) Uani 1 2 d S
O11 O 0.5428(7) 0.5000 0.8167(8) 0.033(3) Uani 1 2 d S
O12 O 0.6977(6) 0.5000 0.4440(8) 0.029(2) Uani 1 2 d S
C1 C 0.2607(10) 0.6312(12) 0.6753(18) 0.118(10) Uani 1 1 d .
H1A H 0.2054 0.6242 0.6490 0.141 Uiso 1 1 calc R
C2 C 0.2819(11) 0.6918(12) 0.6374(18) 0.117(8) Uani 1 1 d U
H2A H 0.2412 0.7232 0.5833 0.141 Uiso 1 1 calc R
C3 C 0.3609(7) 0.7068(7) 0.6773(10) 0.040(3) Uani 1 1 d .
C4 C 0.4141(8) 0.6547(7) 0.7452(11) 0.043(3) Uani 1 1 d .
H4A H 0.4698 0.6588 0.7719 0.051 Uiso 1 1 calc R
C5 C 0.3858(8) 0.5954(7) 0.7748(12) 0.054(4) Uani 1 1 d .
H5A H 0.4245 0.5592 0.8226 0.065 Uiso 1 1 calc R
C6 C 0.3720(12) 0.9021(3) 0.5871(18) 0.124(8) Uani 1 1 d U
H6A H 0.3398 0.9474 0.5643 0.148 Uiso 1 1 calc RD
C7 C 0.3460(11) 0.8411(11) 0.617(2) 0.119(7) Uani 1 1 d U
H7A H 0.2986 0.8459 0.6163 0.143 Uiso 1 1 calc R
C8 C 0.3877(8) 0.7739(8) 0.6467(12) 0.052(4) Uani 1 1 d .
C9 C 0.4498(7) 0.7724(6) 0.6357(9) 0.034(3) Uani 1 1 d .
H9A H 0.4788 0.7257 0.6480 0.040 Uiso 1 1 calc R
C10 C 0.4717(7) 0.8380(6) 0.6067(10) 0.037(3) Uani 1 1 d .
H10A H 0.5161 0.8346 0.6007 0.045 Uiso 1 1 calc R
C11 C 0.3129(14) 0.5983(10) 0.9729(14) 0.126(8) Uani 1 1 d U
H11A H 0.3556 0.5626 1.0119 0.151 Uiso 1 1 calc R
C12 C 0.3106(17) 0.6645(13) 1.0243(16) 0.150(10) Uani 1 1 d U
H12A H 0.3520 0.6728 1.0952 0.180 Uiso 1 1 calc R
C13 C 0.2517(9) 0.7144(6) 0.9745(9) 0.043(3) Uani 1 1 d .
C14 C 0.1949(12) 0.6983(12) 0.8764(15) 0.119(10) Uani 1 1 d .
H14A H 0.1489 0.7306 0.8373 0.143 Uiso 1 1 calc R
C15 C 0.2041(11) 0.6328(11) 0.8317(15) 0.119(10) Uani 1 1 d .
H15A H 0.1646 0.6236 0.7604 0.143 Uiso 1 1 calc R
N1 N 0.3123(6) 0.5840(4) 0.7442(7) 0.0253(19) Uani 1 1 d .
N2 N 0.4356(6) 0.9035(6) 0.5875(9) 0.049(3) Uani 1 1 d .
N3 N 0.2623(7) 0.5841(5) 0.8801(7) 0.035(2) Uani 1 1 d .
Cl1 Cl 0.6226(8) 1.0000 0.6476(9) 0.150(5) Uani 1 2 d S
O1W O 0.459(3) 0.5000 1.003(3) 0.119(16) Uani 0.50 2 d SP
O2W O 0.8834(18) 0.6927(17) 0.909(3) 0.134(13) Uani 0.50 1 d P
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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O12 W1 O2 100.2(5) . 5_666
O12 W1 O5 103.16(19) . .
O2 W1 O5 88.8(2) 5_666 .
O12 W1 O5 103.16(19) . 6_565
O2 W1 O5 88.8(2) 5_666 6_565
O5 W1 O5 153.6(4) . 6_565
O12 W1 O10 96.2(5) . .
O2 W1 O10 163.6(4) 5_666 .
O5 W1 O10 87.5(2) . .
O5 W1 O10 87.5(2) 6_565 .
O12 W1 O3 171.5(4) . .
O2 W1 O3 88.3(3) 5_666 .
O5 W1 O3 76.82(19) . .
O5 W1 O3 76.82(19) 6_565 .
O10 W1 O3 75.3(4) . .
O4 W2 O6 103.6(5) . .
O4 W2 O10 103.6(5) . .
O6 W2 O10 152.8(4) . .
O4 W2 O9 103.8(2) . 6_565
O6 W2 O9 87.1(2) . 6_565
O10 W2 O9 86.4(2) . 6_565
O4 W2 O9 103.8(2) . .
O6 W2 O9 87.1(2) . .
O10 W2 O9 86.4(2) . .
O9 W2 O9 152.3(4) 6_565 .
O4 W2 O3 179.8(5) . .
O6 W2 O3 76.1(4) . .
O10 W2 O3 76.6(4) . .
O9 W2 O3 76.2(2) 6_565 .
O9 W2 O3 76.2(2) . .
O8 W3 O1 99.7(4) . .
O8 W3 O7 103.0(3) . .
O1 W3 O7 88.6(2) . .
O8 W3 O5 104.0(3) . .
O1 W3 O5 88.8(2) . .
O7 W3 O5 152.9(3) . .
O8 W3 O9 96.6(3) . .
O1 W3 O9 163.7(4) . .
O7 W3 O9 87.5(3) . .
O5 W3 O9 87.5(3) . .
O8 W3 O3 172.3(3) . .
O1 W3 O3 87.9(4) . .
O7 W3 O3 75.8(3) . .
O5 W3 O3 77.1(3) . .
O9 W3 O3 75.8(3) . .
O11 W4 O2 99.7(5) . .
O11 W4 O7 103.41(19) . .
O2 W4 O7 88.8(2) . .
O11 W4 O7 103.41(19) . 6_565
O2 W4 O7 88.8(2) . 6_565
O7 W4 O7 153.1(4) . 6_565
O11 W4 O6 96.2(5) . .
O2 W4 O6 164.1(4) . .
O7 W4 O6 87.5(2) . .
O7 W4 O6 87.5(2) 6_565 .
O11 W4 O3 171.9(4) . .
O2 W4 O3 88.4(4) . .
O7 W4 O3 76.57(19) . .
O7 W4 O3 76.57(19) 6_565 .
O6 W4 O3 75.7(4) . .
N3 Cu1 N3 91.6(5) . 6_565
N3 Cu1 N1 87.6(3) . .
N3 Cu1 N1 169.5(4) 6_565 .
N3 Cu1 N1 169.5(4) . 6_565
N3 Cu1 N1 87.6(3) 6_565 6_565
N1 Cu1 N1 91.3(5) . 6_565
N3 Cu1 Cl1 93.5(3) . 3_445
N3 Cu1 Cl1 93.5(3) 6_565 3_445
N1 Cu1 Cl1 97.0(3) . 3_445
N1 Cu1 Cl1 97.0(3) 6_565 3_445
N2 Cu2 N2 111.9(6) 6_575 .
N2 Cu2 Cu2 123.5(3) 6_575 5_676
N2 Cu2 Cu2 123.5(3) . 5_676
N2 Cu2 Cl1 109.6(3) 6_575 .
N2 Cu2 Cl1 109.6(3) . .
Cu2 Cu2 Cl1 62.7(2) 5_676 .
N2 Cu2 Cl1 101.5(4) 6_575 5_676
N2 Cu2 Cl1 101.5(4) . 5_676
Cu2 Cu2 Cl1 59.7(2) 5_676 5_676
Cl1 Cu2 Cl1 122.3(3) . 5_676
W3 O1 W3 174.0(6) 2_656 .
W4 O2 W1 174.7(5) . 5_666
W4 O3 W2 91.3(3) . .
W4 O3 W3 90.6(2) . 6_565
W2 O3 W3 90.9(2) . 6_565
W4 O3 W3 90.6(2) . .
W2 O3 W3 90.9(2) . .
W3 O3 W3 177.7(5) 6_565 .
W4 O3 W1 178.1(4) . .
W2 O3 W1 90.6(3) . .
W3 O3 W1 89.3(2) 6_565 .
W3 O3 W1 89.3(2) . .
W1 O5 W3 116.8(3) . .
W2 O6 W4 116.8(5) . .
W3 O7 W4 117.0(3) . .
W3 O9 W2 117.1(3) . .
W2 O10 W1 117.5(5) . .
N1 C1 C2 123.0(15) . .
C3 C2 C1 120.4(15) . .
C4 C3 C2 116.0(11) . .
C4 C3 C8 121.0(11) . .
C2 C3 C8 123.0(12) . .
C3 C4 C5 118.2(12) . .
N1 C5 C4 126.5(12) . .
N2 C6 C7 125.8(12) . .
C8 C7 C6 120.0(13) . .
C9 C8 C7 114.1(11) . .
C9 C8 C3 124.0(11) . .
C7 C8 C3 121.6(11) . .
C8 C9 C10 120.8(11) . .
N2 C10 C9 124.0(11) . .
N3 C11 C12 124.0(17) . .
C13 C12 C11 120.2(18) . .
C12 C13 C14 116.7(14) . .
C12 C13 C13 121.7(17) . 7_567
C14 C13 C13 121.6(15) . 7_567
C13 C14 C15 118.7(16) . .
N3 C15 C14 124.7(16) . .
C1 N1 C5 115.5(10) . .
C1 N1 Cu1 120.4(9) . .
C5 N1 Cu1 124.1(8) . .
C6 N2 C10 114.6(9) . .
C6 N2 Cu2 121.8(7) . .
C10 N2 Cu2 123.5(8) . .
C11 N3 C15 115.6(12) . .
C11 N3 Cu1 123.6(11) . .
C15 N3 Cu1 120.3(10) . .
Cu2 Cl1 Cu2 57.7(3) . 5_676
Cu2 Cl1 Cu1 160.6(3) . 3
Cu2 Cl1 Cu1 141.7(3) 5_676 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O12 1.704(9) .
W1 O2 1.905(9) 5_666
W1 O5 1.915(6) .
W1 O5 1.915(6) 6_565
W1 O10 1.933(10) .
W1 O3 2.326(9) .
W2 O4 1.713(11) .
W2 O6 1.901(10) .
W2 O10 1.905(10) .
W2 O9 1.928(7) 6_565
W2 O9 1.928(7) .
W2 O3 2.293(9) .
W3 O8 1.716(7) .
W3 O1 1.8939(7) .
W3 O7 1.913(6) .
W3 O5 1.916(6) .
W3 O9 1.921(7) .
W3 O3 2.3146(5) .
W4 O11 1.719(9) .
W4 O2 1.880(9) .
W4 O7 1.919(7) .
W4 O7 1.919(7) 6_565
W4 O6 1.940(10) .
W4 O3 2.281(9) .
Cu1 N3 2.031(8) .
Cu1 N3 2.031(8) 6_565
Cu1 N1 2.034(8) .
Cu1 N1 2.034(8) 6_565
Cu1 Cl1 2.639(14) 3_445
Cu2 N2 2.018(9) 6_575
Cu2 N2 2.018(9) .
Cu2 Cu2 2.463(3) 5_676
Cu2 Cl1 2.515(13) .
Cu2 Cl1 2.589(12) 5_676
O1 W3 1.8939(7) 2_656
O2 W1 1.905(9) 5_666
O3 W3 2.3146(5) 6_565
C1 N1 1.283(17) .
C1 C2 1.386(19) .
C2 C3 1.36(2) .
C3 C4 1.343(16) .
C3 C8 1.469(15) .
C4 C5 1.374(16) .
C5 N1 1.285(15) .
C6 N2 1.272(18) .
C6 C7 1.371(19) .
C7 C8 1.35(2) .
C8 C9 1.351(15) .
C9 C10 1.383(15) .
C10 N2 1.287(15) .
C11 N3 1.242(19) .
C11 C12 1.42(2) .
C12 C13 1.31(2) .
C13 C14 1.33(2) .
C13 C13 1.49(2) 7_567
C14 C15 1.40(2) .
C15 N3 1.286(18) .
Cl1 Cu2 2.589(12) 5_676
Cl1 Cu1 2.639(14) 3
O1W O1W 1.70(8) 5_667
