#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:17:58 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179962 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/56/7025602.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_7025602
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            'C6 H8 Cu2 Mo3 N6 O10'
_chemical_formula_weight         739.10
_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                114.1400(11)
_cell_angle_beta                 102.6510(12)
_cell_angle_gamma                92.7040(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2050(8)
_cell_length_b                   10.4460(11)
_cell_length_c                   10.6300(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     801.61(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.959
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700.0
_exptl_crystal_size_max          0.1121
_exptl_crystal_size_mid          0.1116
_exptl_crystal_size_min          0.1111
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                2616
_reflns_number_total             3045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002037k.txt
_cod_data_source_block           compound1
_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               7025602
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 0.43220(6) 0.66188(5) 0.05619(5) 0.01343(14) Uani 1 1 d .
Mo2 Mo 0.81690(6) 0.56822(5) 0.24863(5) 0.01450(14) Uani 1 1 d .
Mo3 Mo -0.08874(6) 0.57737(5) 0.90818(5) 0.01233(14) Uani 1 1 d .
Cu2 Cu 0.66289(11) 0.89950(8) 0.40711(8) 0.0277(2) Uani 1 1 d .
Cu1 Cu 0.10768(10) 0.88805(9) 0.96855(8) 0.0284(2) Uani 1 1 d .
O1 O 0.6178(5) 0.5515(4) 0.1024(4) 0.0167(8) Uani 1 1 d .
O2 O -0.0211(5) 0.5065(4) 0.7275(4) 0.0148(8) Uani 1 1 d .
O3 O 0.8612(5) 0.7492(4) 0.3511(4) 0.0258(10) Uani 1 1 d .
O4 O 0.7189(5) 0.5060(5) 0.3437(5) 0.0287(10) Uani 1 1 d .
O5 O -0.0399(5) 0.5992(4) 1.0979(4) 0.0147(8) Uani 1 1 d .
O6 O 0.4636(5) 0.7789(4) 0.2347(4) 0.0197(9) Uani 1 1 d .
O7 O 0.2130(5) 0.6508(4) -0.0376(4) 0.0197(9) Uani 1 1 d .
O8 O -0.2938(5) 0.4921(4) 0.8445(4) 0.0210(9) Uani 1 1 d .
O9 O -0.1005(5) 0.7521(4) 0.9339(4) 0.0201(9) Uani 1 1 d .
O10 O 0.5393(5) 0.7501(4) -0.0117(5) 0.0249(9) Uani 1 1 d .
N1 N 0.2392(6) 0.8236(5) 0.6054(5) 0.0181(10) Uani 1 1 d .
N2 N 0.7433(6) 1.0319(5) 0.3364(5) 0.0226(11) Uani 1 1 d .
N3 N 0.6782(6) 0.9171(5) 0.5977(5) 0.0199(10) Uani 1 1 d .
N4 N 0.2309(6) 1.0048(5) 1.1654(5) 0.0224(11) Uani 1 1 d .
N5 N 0.1416(6) 0.8861(5) 0.7911(5) 0.0217(11) Uani 1 1 d .
N6 N 0.6038(6) 0.8281(5) 0.6411(5) 0.0197(10) Uani 1 1 d .
C1 C 0.8042(8) 0.9986(6) 0.2252(6) 0.0259(14) Uani 1 1 d .
H1A H 0.8097 0.9058 0.1640 0.031 Uiso 1 1 calc R
C2 C 0.2232(7) 0.9848(6) 1.2799(6) 0.0217(13) Uani 1 1 d .
H2A H 0.1546 0.9084 1.2748 0.026 Uiso 1 1 calc R
C3 C 0.4802(7) 0.7038(6) 0.5388(6) 0.0191(12) Uani 1 1 d .
H3A H 0.4626 0.6418 0.5836 0.023 Uiso 1 1 calc R
H3B H 0.5245 0.6517 0.4579 0.023 Uiso 1 1 calc R
C4 C 0.6587(7) 0.8763(6) 0.7806(6) 0.0212(13) Uani 1 1 d .
H4A H 0.6251 0.8333 0.8341 0.025 Uiso 1 1 calc R
C5 C 0.1670(8) 0.7762(6) 0.6821(6) 0.0239(13) Uani 1 1 d .
H5A H 0.1390 0.6814 0.6621 0.029 Uiso 1 1 calc R
C6 C 0.3122(7) 0.7442(6) 0.4863(6) 0.0221(13) Uani 1 1 d .
H6A H 0.3284 0.8019 0.4368 0.026 Uiso 1 1 calc R
H6B H 0.2341 0.6588 0.4189 0.026 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
O10 Mo1 O6 104.85(19) . .
O10 Mo1 O7 101.82(18) . .
O6 Mo1 O7 108.33(18) . .
O10 Mo1 O1 97.89(18) . .
O6 Mo1 O1 92.74(17) . .
O7 Mo1 O1 146.06(16) . .
O10 Mo1 O1 103.63(18) . 2_665
O6 Mo1 O1 148.24(16) . 2_665
O7 Mo1 O1 78.98(16) . 2_665
O1 Mo1 O1 69.62(16) . 2_665
O4 Mo2 O3 104.1(2) . .
O4 Mo2 O2 98.85(18) . 2_666
O3 Mo2 O2 107.75(18) . 2_666
O4 Mo2 O1 97.84(19) . .
O3 Mo2 O1 101.69(18) . .
O2 Mo2 O1 141.23(16) 2_666 .
O4 Mo2 O5 166.86(17) . 1_654
O3 Mo2 O5 88.21(17) . 1_654
O2 Mo2 O5 72.49(14) 2_666 1_654
O1 Mo2 O5 83.98(15) . 1_654
O4 Mo2 O7 99.31(18) . 2_665
O3 Mo2 O7 156.11(17) . 2_665
O2 Mo2 O7 73.01(14) 2_666 2_665
O1 Mo2 O7 69.90(14) . 2_665
O5 Mo2 O7 68.99(13) 1_654 2_665
O4 Mo2 Mo3 124.78(15) . 2_666
O3 Mo2 Mo3 117.23(14) . 2_666
O2 Mo2 Mo3 36.15(11) 2_666 2_666
O1 Mo2 Mo3 107.22(11) . 2_666
O5 Mo2 Mo3 43.06(9) 1_654 2_666
O7 Mo2 Mo3 49.50(9) 2_665 2_666
O8 Mo3 O9 105.84(19) . .
O8 Mo3 O5 100.82(17) . .
O9 Mo3 O5 100.84(17) . .
O8 Mo3 O2 99.18(17) . .
O9 Mo3 O2 99.04(17) . .
O5 Mo3 O2 146.61(16) . .
O8 Mo3 O5 99.22(17) . 2_567
O9 Mo3 O5 154.83(16) . 2_567
O5 Mo3 O5 76.25(16) . 2_567
O2 Mo3 O5 74.36(14) . 2_567
O8 Mo3 O7 167.85(17) . 1_556
O9 Mo3 O7 83.80(16) . 1_556
O5 Mo3 O7 84.23(15) . 1_556
O2 Mo3 O7 71.55(14) . 1_556
O5 Mo3 O7 71.05(13) 2_567 1_556
O8 Mo3 Mo2 118.80(13) . 2_666
O9 Mo3 Mo2 115.91(13) . 2_666
O5 Mo3 Mo2 112.16(11) . 2_666
O2 Mo3 Mo2 34.47(11) . 2_666
O5 Mo3 Mo2 46.70(9) 2_567 2_666
O7 Mo3 Mo2 49.22(9) 1_556 2_666
O8 Mo3 Mo3 102.69(14) . 2_567
O9 Mo3 Mo3 136.42(13) . 2_567
O5 Mo3 Mo3 41.14(11) . 2_567
O2 Mo3 Mo3 108.16(11) . 2_567
O5 Mo3 Mo3 35.11(9) 2_567 2_567
O7 Mo3 Mo3 73.77(9) 1_556 2_567
Mo2 Mo3 Mo3 76.042(19) 2_666 2_567
N3 Cu2 N2 132.2(2) . .
N3 Cu2 O6 123.12(18) . .
N2 Cu2 O6 99.27(18) . .
N3 Cu2 O3 98.40(17) . .
N2 Cu2 O3 96.29(18) . .
O6 Cu2 O3 97.97(15) . .
N4 Cu1 N5 130.3(2) . .
N4 Cu1 O9 117.16(19) . .
N5 Cu1 O9 112.39(18) . .
N4 Cu1 Cu1 82.13(15) . 2_577
N5 Cu1 Cu1 97.89(15) . 2_577
O9 Cu1 Cu1 86.48(11) . 2_577
Mo2 O1 Mo1 142.1(2) . .
Mo2 O1 Mo1 107.30(17) . 2_665
Mo1 O1 Mo1 110.38(16) . 2_665
Mo2 O2 Mo3 109.38(17) 2_666 .
Mo2 O3 Cu2 125.6(2) . .
Mo3 O5 Mo3 103.75(16) . 2_567
Mo3 O5 Mo2 137.85(19) . 1_456
Mo3 O5 Mo2 90.24(13) 2_567 1_456
Mo1 O6 Cu2 137.9(2) . .
Mo1 O7 Mo2 100.05(16) . 2_665
Mo1 O7 Mo3 152.4(2) . 1_554
Mo2 O7 Mo3 81.28(12) 2_665 1_554
Mo3 O9 Cu1 121.7(2) . .
C5 N1 N2 109.5(5) . 2_676
C5 N1 C6 129.1(5) . .
N2 N1 C6 121.0(4) 2_676 .
C1 N2 N1 104.0(5) . 2_676
C1 N2 Cu2 126.4(4) . .
N1 N2 Cu2 129.5(4) 2_676 .
C2 N3 N6 102.3(5) 2_677 .
C2 N3 Cu2 127.7(4) 2_677 .
N6 N3 Cu2 129.8(4) . .
C2 N4 C4 103.3(5) . 2_677
C2 N4 Cu1 127.6(4) . .
C4 N4 Cu1 129.1(4) 2_677 .
C5 N5 C1 105.1(5) . 2_676
C5 N5 Cu1 126.6(4) . .
C1 N5 Cu1 125.3(4) 2_676 .
C4 N6 N3 109.4(5) . .
C4 N6 C3 129.5(5) . .
N3 N6 C3 121.1(5) . .
N2 C1 N5 112.6(5) . 2_676
N3 C2 N4 114.5(5) 2_677 .
N6 C3 C6 112.1(5) . .
N6 C4 N4 110.5(5) . 2_677
N5 C5 N1 108.8(5) . .
N1 C6 C3 111.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O10 1.699(4) .
Mo1 O6 1.738(4) .
Mo1 O7 1.828(4) .
Mo1 O1 2.047(4) .
Mo1 O1 2.125(4) 2_665
Mo2 O4 1.713(4) .
Mo2 O3 1.723(4) .
Mo2 O2 1.892(4) 2_666
Mo2 O1 1.938(4) .
Mo2 O5 2.295(4) 1_654
Mo2 O7 2.416(4) 2_665
Mo2 Mo3 3.1530(7) 2_666
Mo3 O8 1.717(4) .
Mo3 O9 1.742(4) .
Mo3 O5 1.882(4) .
Mo3 O2 1.972(4) .
Mo3 O5 2.153(4) 2_567
Mo3 O7 2.426(4) 1_556
Mo3 Mo2 3.1530(7) 2_666
Mo3 Mo3 3.1783(9) 2_567
Cu2 N3 1.933(5) .
Cu2 N2 1.973(5) .
Cu2 O6 2.055(4) .
Cu2 O3 2.317(4) .
Cu1 N4 1.938(5) .
Cu1 N5 1.959(5) .
Cu1 O9 2.034(4) .
Cu1 Cu1 2.9442(17) 2_577
O1 Mo1 2.125(4) 2_665
O2 Mo2 1.892(4) 2_666
O5 Mo3 2.153(4) 2_567
O5 Mo2 2.295(4) 1_456
O7 Mo2 2.416(4) 2_665
O7 Mo3 2.426(4) 1_554
N1 C5 1.331(7) .
N1 N2 1.364(7) 2_676
N1 C6 1.473(7) .
N2 C1 1.306(7) .
N2 N1 1.364(6) 2_676
N3 C2 1.329(7) 2_677
N3 N6 1.368(6) .
N4 C2 1.331(7) .
N4 C4 1.333(7) 2_677
N5 C5 1.321(8) .
N5 C1 1.354(7) 2_676
N6 C4 1.316(7) .
N6 C3 1.461(7) .
C1 N5 1.354(7) 2_676
C2 N3 1.329(7) 2_677
C3 C6 1.517(8) .
C4 N4 1.333(7) 2_677
