#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:17:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025603.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_7025603
loop_
_publ_author_name
'Zhang, Chun-Jing'
'Pang, Hai-Jun'
'Tang, Qun'
'Wang, Hui-Yuan'
'Chen, Ya-Guang'
_publ_section_title
;
 Tailoring microstructures of isopolymolybdates: regular tuning of the
 ligand spacer length and metal coordination preferences.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7993
_journal_page_last               7999
_journal_paper_doi               10.1039/c002037k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C7 H12 Cu2 Mo3 N6 O11'
_chemical_formula_weight         771.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                68.561(5)
_cell_angle_beta                 73.317(4)
_cell_angle_gamma                76.600(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5960(2)
_cell_length_b                   11.2990(5)
_cell_length_c                   11.3000(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     855.95(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6469
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    4.655
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             736.0
_exptl_crystal_size_max          0.1121
_exptl_crystal_size_mid          0.1116
_exptl_crystal_size_min          0.1111
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0384
_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)+(0.0524P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                2781
_reflns_number_total             4664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002037k.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025603
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
Mo1 Mo -0.05214(6) 0.41429(5) 0.16931(5) 0.00938(12) Uani 1 1 d .
Mo2 Mo -0.45457(6) 0.59532(5) -0.16753(5) 0.01173(13) Uani 1 1 d .
Mo3 Mo -0.17174(7) 0.34001(5) -0.05412(5) 0.01444(13) Uani 1 1 d .
Cu2 Cu 0.26153(13) 0.11790(9) 0.21277(9) 0.0341(2) Uani 1 1 d .
Cu1 Cu 0.73047(15) 0.04528(10) -0.77115(9) 0.0384(3) Uani 1 1 d .
O10 O 0.8317(6) 0.1868(4) -0.9414(5) 0.0288(11) Uani 1 1 d .
O9 O -0.4501(6) 0.7585(4) -0.2127(5) 0.0283(11) Uani 1 1 d .
O8 O -0.1623(6) 0.4578(5) 0.3048(5) 0.0306(12) Uani 1 1 d .
O7 O -0.4234(6) 0.5694(5) -0.3122(5) 0.0303(11) Uani 1 1 d .
O6 O 0.0231(6) 0.2530(4) 0.2314(5) 0.0277(11) Uani 1 1 d .
O5 O -0.1010(7) 0.3133(5) -0.2010(5) 0.0337(12) Uani 1 1 d .
O4 O -0.4354(5) 0.3987(4) -0.0422(4) 0.0211(10) Uani 1 1 d .
O3 O -0.0385(6) 0.6047(4) 0.0361(4) 0.0217(10) Uani 1 1 d .
O2 O -0.2018(6) 0.5497(4) -0.1445(5) 0.0234(10) Uani 1 1 d .
O1 O -0.2766(6) 0.4070(4) 0.1259(5) 0.0215(10) Uani 1 1 d .
N2 N 0.7537(8) -0.0117(5) -0.3956(6) 0.0297(14) Uani 1 1 d .
N5 N 0.7274(8) 0.0483(6) -0.6021(5) 0.0261(13) Uani 1 1 d .
N4 N 0.3450(8) 0.1770(5) -0.1739(6) 0.0268(13) Uani 1 1 d .
C5 C 0.7208(10) 0.1994(8) -0.3682(8) 0.0366(18) Uani 1 1 d .
H5A H 0.8338 0.2385 -0.4038 0.044 Uiso 1 1 calc R
H5B H 0.7215 0.1457 -0.2789 0.044 Uiso 1 1 calc R
C4 C 0.5546(11) 0.3039(7) -0.3694(8) 0.0366(19) Uani 1 1 d .
H4A H 0.5660 0.3561 -0.3210 0.044 Uiso 1 1 calc R
H4B H 0.5579 0.3588 -0.4588 0.044 Uiso 1 1 calc R
N3 N 0.3018(8) 0.1134(5) 0.0377(5) 0.0257(13) Uani 1 1 d .
N1 N 0.7180(8) 0.1196(5) -0.4442(5) 0.0250(13) Uani 1 1 d .
C3 C 0.3560(9) 0.2054(7) -0.0716(7) 0.0266(15) Uani 1 1 d .
H3A H 0.3959 0.2793 -0.0766 0.032 Uiso 1 1 calc R
C1 C 0.7028(10) 0.1512(7) -0.5654(7) 0.0275(16) Uani 1 1 d .
H1A H 0.6778 0.2352 -0.6188 0.033 Uiso 1 1 calc R
C2 C 0.3679(10) 0.2566(7) -0.3124(7) 0.0336(18) Uani 1 1 d .
H2A H 0.2707 0.3300 -0.3207 0.040 Uiso 1 1 calc R
H2B H 0.3536 0.2067 -0.3621 0.040 Uiso 1 1 calc R
C6 C 0.7574(11) -0.0489(7) -0.4941(7) 0.0315(17) Uani 1 1 d .
H6A H 0.7789 -0.1348 -0.4893 0.038 Uiso 1 1 calc R
O1W O -0.0788(15) 0.6434(12) -0.5055(11) 0.137(4) Uani 1 1 d .
H1WA H -0.1931 0.6364 -0.4732 0.164 Uiso 1 1 d R
H1WB H -0.0228 0.6122 -0.4431 0.164 Uiso 1 1 d R
N6 N 0.2798(8) 0.0614(5) -0.1299(6) 0.0272(13) Uani 1 1 d .
C7 C 0.2558(10) 0.0283(7) -0.0029(7) 0.0292(16) Uani 1 1 d .
H7A H 0.2109 -0.0471 0.0543 0.035 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'
Mn Mn 0.3368 0.7283 '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
O8 Mo1 O6 103.7(2) . .
O8 Mo1 O1 95.4(2) . .
O6 Mo1 O1 100.0(2) . .
O8 Mo1 O2 100.4(2) . 2_565
O6 Mo1 O2 89.4(2) . 2_565
O1 Mo1 O2 159.2(2) . 2_565
O8 Mo1 O3 96.3(2) . .
O6 Mo1 O3 155.96(19) . .
O1 Mo1 O3 91.18(17) . .
O2 Mo1 O3 73.78(17) 2_565 .
O8 Mo1 O3 165.2(2) . 2_565
O6 Mo1 O3 88.7(2) . 2_565
O1 Mo1 O3 74.29(17) . 2_565
O2 Mo1 O3 87.54(17) 2_565 2_565
O3 Mo1 O3 73.8(2) . 2_565
O7 Mo2 O9 103.6(2) . .
O7 Mo2 O2 100.1(2) . .
O9 Mo2 O2 93.6(2) . .
O7 Mo2 O1 92.6(2) . 2_465
O9 Mo2 O1 100.25(19) . 2_465
O2 Mo2 O1 158.45(19) . 2_465
O7 Mo2 O4 98.8(2) . .
O9 Mo2 O4 156.2(2) . .
O2 Mo2 O4 74.69(17) . .
O1 Mo2 O4 86.31(16) 2_465 .
O7 Mo2 O4 164.36(19) . 2_465
O9 Mo2 O4 86.2(2) . 2_465
O2 Mo2 O4 91.17(18) . 2_465
O1 Mo2 O4 73.49(17) 2_465 2_465
O4 Mo2 O4 73.68(19) . 2_465
O5 Mo3 O10 103.7(2) . 1_456
O5 Mo3 O3 104.7(2) . 2_565
O10 Mo3 O3 101.5(2) 1_456 2_565
O5 Mo3 O4 102.6(2) . .
O10 Mo3 O4 102.5(2) 1_456 .
O3 Mo3 O4 137.9(2) 2_565 .
O5 Mo3 O2 93.1(2) . .
O10 Mo3 O2 163.2(2) 1_456 .
O3 Mo3 O2 73.38(17) 2_565 .
O4 Mo3 O2 73.59(16) . .
O5 Mo3 O1 171.6(2) . .
O10 Mo3 O1 84.6(2) 1_456 .
O3 Mo3 O1 74.44(17) 2_565 .
O4 Mo3 O1 73.97(17) . .
O2 Mo3 O1 78.56(16) . .
N3 Cu2 N2 144.2(3) . 2_655
N3 Cu2 O6 104.0(2) . .
N2 Cu2 O6 100.5(2) 2_655 .
N3 Cu2 O9 108.7(2) . 2_565
N2 Cu2 O9 95.0(2) 2_655 2_565
O6 Cu2 O9 94.30(19) . 2_565
N5 Cu1 N6 145.1(2) . 2_654
N5 Cu1 O10 122.1(2) . .
N6 Cu1 O10 91.2(2) 2_654 .
Mo3 O10 Cu1 155.1(3) 1_654 .
Mo2 O9 Cu2 136.3(2) . 2_565
Mo1 O6 Cu2 140.6(2) . .
Mo3 O4 Mo2 105.22(17) . .
Mo3 O4 Mo2 103.80(19) . 2_465
Mo2 O4 Mo2 106.32(19) . 2_465
Mo3 O3 Mo1 106.2(2) 2_565 .
Mo3 O3 Mo1 103.79(18) 2_565 2_565
Mo1 O3 Mo1 106.2(2) . 2_565
Mo2 O2 Mo1 154.0(3) . 2_565
Mo2 O2 Mo3 103.67(19) . .
Mo1 O2 Mo3 102.00(18) 2_565 .
Mo1 O1 Mo2 152.0(3) . 2_465
Mo1 O1 Mo3 103.94(18) . .
Mo2 O1 Mo3 103.1(2) 2_465 .
C6 N2 N1 103.5(5) . .
C6 N2 Cu2 127.5(5) . 2_655
N1 N2 Cu2 127.4(5) . 2_655
C1 N5 C6 102.6(6) . .
C1 N5 Cu1 127.2(5) . .
C6 N5 Cu1 130.2(5) . .
C3 N4 N6 108.9(5) . .
C3 N4 C2 129.7(6) . .
N6 N4 C2 120.9(6) . .
N1 C5 C4 111.8(7) . .
C2 C4 C5 115.1(6) . .
C3 N3 C7 103.7(6) . .
C3 N3 Cu2 126.4(5) . .
C7 N3 Cu2 129.1(5) . .
C1 N1 N2 108.2(6) . .
C1 N1 C5 130.8(6) . .
N2 N1 C5 120.8(6) . .
N3 C3 N4 110.2(6) . .
N1 C1 N5 111.7(6) . .
N4 C2 C4 112.9(6) . .
N2 C6 N5 114.1(6) . .
C7 N6 N4 103.1(6) . .
C7 N6 Cu1 127.0(5) . 2_654
N4 N6 Cu1 129.0(4) . 2_654
N6 C7 N3 114.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O8 1.706(5) .
Mo1 O6 1.718(4) .
Mo1 O1 1.931(4) .
Mo1 O2 1.983(4) 2_565
Mo1 O3 2.134(4) .
Mo1 O3 2.299(5) 2_565
Mo2 O7 1.706(5) .
Mo2 O9 1.730(5) .
Mo2 O2 1.936(4) .
Mo2 O1 1.964(4) 2_465
Mo2 O4 2.152(4) .
Mo2 O4 2.296(5) 2_465
Mo3 O5 1.707(5) .
Mo3 O10 1.734(4) 1_456
Mo3 O3 1.930(4) 2_565
Mo3 O4 1.940(4) .
Mo3 O2 2.196(4) .
Mo3 O1 2.293(5) .
Cu2 N3 1.931(6) .
Cu2 N2 1.959(6) 2_655
Cu2 O6 2.095(5) .
Cu2 O9 2.220(5) 2_565
Cu1 N5 1.916(6) .
Cu1 N6 1.946(6) 2_654
Cu1 O10 2.079(5) .
O10 Mo3 1.734(4) 1_654
O9 Cu2 2.220(5) 2_565
O4 Mo2 2.296(5) 2_465
O3 Mo3 1.930(4) 2_565
O3 Mo1 2.299(5) 2_565
O2 Mo1 1.983(4) 2_565
O1 Mo2 1.964(4) 2_465
N2 C6 1.317(9) .
N2 N1 1.371(8) .
N2 Cu2 1.959(6) 2_655
N5 C1 1.329(9) .
N5 C6 1.346(8) .
N4 C3 1.336(9) .
N4 N6 1.372(8) .
N4 C2 1.475(9) .
C5 N1 1.462(10) .
C5 C4 1.515(11) .
C4 C2 1.512(11) .
N3 C3 1.321(8) .
N3 C7 1.352(9) .
N1 C1 1.316(9) .
N6 C7 1.312(9) .
N6 Cu1 1.946(6) 2_654
