#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020968.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_7020968
loop_
_publ_author_name
'Zhang, Dongdi'
'Zhao, Juan'
'Zhang, Yanhui'
'Hu, Xiaojing'
'Li, Longsheng'
'Ma, Pengtao'
'Wang, Jingping'
'Niu, Jingyang'
_publ_section_title
;
 Octamolybdate-supported tricarbonyl metal derivatives:
 [{H(2)Mo(8)O(30)}{M(CO)(3)}(2)](8-) (M = Mn(I) and Re(I)).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2696
_journal_page_last               2699
_journal_paper_doi               10.1039/c2dt32678g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C6 H46 Mn2 Mo8 N4 O48'
_chemical_formula_weight         1819.82
_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   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.481(7)
_cell_angle_beta                 94.255(8)
_cell_angle_gamma                112.600(6)
_cell_formula_units_Z            1
_cell_length_a                   9.348(5)
_cell_length_b                   11.652(6)
_cell_length_c                   13.167(7)
_cell_measurement_reflns_used    5135
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.41
_cell_volume                     1203.7(11)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6066
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0270
_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)+(0.0447P)²+1.4024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                3863
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32678g.txt
_cod_data_source_block           njy1
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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               7020968
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
Mo1 Mo 0.19848(4) 0.59785(3) 0.15798(2) 0.01724(10) Uani 1 1 d
Mo2 Mo 0.11920(4) 0.24435(3) 0.04445(3) 0.01924(10) Uani 1 1 d
Mo3 Mo -0.10366(4) 0.34061(3) 0.21486(3) 0.02007(10) Uani 1 1 d
Mo4 Mo -0.21850(4) 0.58416(3) 0.15014(3) 0.01983(10) Uani 1 1 d
Mn1 Mn 0.28230(7) 0.44815(6) 0.30873(5) 0.02169(14) Uani 1 1 d
O1 O 0.3638(3) 0.7410(3) 0.2421(2) 0.0282(6) Uani 1 1 d
O2 O 0.2247(3) 0.5707(3) 0.0197(2) 0.0229(6) Uani 1 1 d
O3 O 0.2987(3) 0.4619(3) 0.1597(2) 0.0201(5) Uani 1 1 d
O4 O 0.0445(3) 0.6517(3) 0.1634(2) 0.0235(6) Uani 1 1 d
O5 O 0.0011(3) 0.3812(3) 0.0787(2) 0.0197(5) Uani 1 1 d
O6 O 0.1348(3) 0.5340(3) 0.2880(2) 0.0203(5) Uani 1 1 d
O7 O 0.1818(3) 0.3056(3) -0.0661(2) 0.0242(6) Uani 1 1 d
O8 O -0.0531(3) 0.1028(3) -0.0290(2) 0.0317(7) Uani 1 1 d
O9 O 0.2589(3) 0.1881(3) 0.0660(2) 0.0294(6) Uani 1 1 d
O10 O 0.0741(3) 0.2813(3) 0.1982(2) 0.0213(5) Uani 1 1 d
O11 O -0.2568(3) 0.1851(3) 0.1314(3) 0.0326(7) Uani 1 1 d
O12 O -0.1050(4) 0.3556(3) 0.3484(2) 0.0336(7) Uani 1 1 d
O13 O -0.1880(3) 0.4577(3) 0.2011(2) 0.0239(6) Uani 1 1 d
O14 O -0.1846(4) 0.7124(3) 0.2772(2) 0.0371(7) Uani 1 1 d
O15 O -0.4218(3) 0.5024(3) 0.1088(3) 0.0338(7) Uani 1 1 d
O16 O 0.2140(4) 0.4228(4) 0.5169(3) 0.0478(9) Uani 1 1 d
O17 O 0.4768(5) 0.2995(4) 0.3067(3) 0.0540(10) Uani 1 1 d
O18 O 0.5626(4) 0.7078(4) 0.4445(3) 0.0561(10) Uani 1 1 d
C1 C 0.2373(5) 0.4317(4) 0.4356(3) 0.0291(9) Uani 1 1 d
C2 C 0.4008(5) 0.3568(4) 0.3054(3) 0.0312(9) Uani 1 1 d
C3 C 0.4545(5) 0.6058(5) 0.3915(4) 0.0314(10) Uani 1 1 d
O1W O 0.1716(5) 0.7302(3) 0.4835(3) 0.0472(9) Uani 1 1 d
O2W O 0.4914(4) 0.1917(3) -0.0526(3) 0.0448(8) Uani 1 1 d
O3W O 0.0243(5) 0.0824(4) 0.2803(3) 0.0539(9) Uani 1 1 d
O4W O -0.3936(5) -0.0174(4) -0.1120(4) 0.0624(11) Uani 1 1 d
O5W O -0.2939(5) 0.9139(4) 0.2687(4) 0.0647(11) Uani 1 1 d
O6W O 0.2291(5) 0.9558(4) 0.2771(3) 0.0602(10) Uani 1 1 d
N1 N -0.0192(6) 0.8729(4) 0.4983(3) 0.0521(12) Uani 1 1 d
N2 N 0.5329(6) 1.0384(5) 0.4112(4) 0.0635(14) Uani 1 1 d
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'
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 Mo1 O4 103.93(14) . .
O1 Mo1 O2 104.57(13) . .
O4 Mo1 O2 102.80(12) . .
O1 Mo1 O6 94.74(12) . .
O4 Mo1 O6 88.90(11) . .
O2 Mo1 O6 154.03(11) . .
O1 Mo1 O3 94.90(13) . .
O4 Mo1 O3 154.30(11) . .
O2 Mo1 O3 88.92(11) . .
O6 Mo1 O3 72.04(10) . .
O1 Mo1 O5 162.94(11) . .
O4 Mo1 O5 86.61(11) . .
O2 Mo1 O5 85.68(11) . .
O6 Mo1 O5 71.77(10) . .
O3 Mo1 O5 71.35(10) . .
O8 Mo2 O9 106.11(15) . .
O8 Mo2 O7 101.47(14) . .
O9 Mo2 O7 100.82(13) . .
O8 Mo2 O10 97.78(13) . .
O9 Mo2 O10 95.71(12) . .
O7 Mo2 O10 149.93(11) . .
O8 Mo2 O5 93.45(13) . .
O9 Mo2 O5 157.70(12) . .
O7 Mo2 O5 85.28(11) . .
O10 Mo2 O5 70.62(10) . .
O8 Mo2 O3 162.63(12) . .
O9 Mo2 O3 89.65(12) . .
O7 Mo2 O3 82.18(11) . .
O10 Mo2 O3 72.92(10) . .
O5 Mo2 O3 69.78(10) . .
O12 Mo3 O11 105.44(15) . .
O12 Mo3 O13 103.35(13) . .
O11 Mo3 O13 101.12(14) . .
O12 Mo3 O10 96.94(12) . .
O11 Mo3 O10 96.67(13) . .
O13 Mo3 O10 148.21(11) . .
O12 Mo3 O5 156.25(13) . .
O11 Mo3 O5 96.26(13) . .
O13 Mo3 O5 81.36(11) . .
O10 Mo3 O5 70.62(10) . .
O12 Mo3 O6 87.30(13) . .
O11 Mo3 O6 164.35(12) . .
O13 Mo3 O6 84.31(11) . .
O10 Mo3 O6 72.36(11) . .
O5 Mo3 O6 69.84(9) . .
O15 Mo4 O14 102.63(16) . .
O15 Mo4 O13 97.46(13) . .
O14 Mo4 O13 98.94(13) . .
O15 Mo4 O7 98.34(13) . 2_565
O14 Mo4 O7 96.38(14) . 2_565
O13 Mo4 O7 154.98(11) . 2_565
O15 Mo4 O4 165.56(13) . .
O14 Mo4 O4 91.81(14) . .
O13 Mo4 O4 80.08(11) . .
O7 Mo4 O4 79.78(10) 2_565 .
O15 Mo4 O2 85.62(13) . 2_565
O14 Mo4 O2 171.48(14) . 2_565
O13 Mo4 O2 81.87(11) . 2_565
O7 Mo4 O2 80.13(11) 2_565 2_565
O4 Mo4 O2 79.95(10) . 2_565
C3 Mn1 C2 89.9(2) . .
C3 Mn1 C1 89.3(2) . .
C2 Mn1 C1 89.0(2) . .
C3 Mn1 O3 96.02(16) . .
C2 Mn1 O3 97.65(16) . .
C1 Mn1 O3 171.46(15) . .
C3 Mn1 O6 96.06(16) . .
C2 Mn1 O6 171.59(15) . .
C1 Mn1 O6 96.97(15) . .
O3 Mn1 O6 75.86(10) . .
C3 Mn1 O10 170.83(15) . .
C2 Mn1 O10 96.85(16) . .
C1 Mn1 O10 97.00(16) . .
O3 Mn1 O10 76.98(10) . .
O6 Mn1 O10 76.63(11) . .
Mo1 O2 Mo4 146.04(14) . 2_565
Mn1 O3 Mo1 104.28(11) . .
Mn1 O3 Mo2 98.47(11) . .
Mo1 O3 Mo2 109.06(11) . .
Mo1 O4 Mo4 144.44(15) . .
Mo2 O5 Mo3 99.27(10) . .
Mo2 O5 Mo1 106.69(11) . .
Mo3 O5 Mo1 106.50(10) . .
Mn1 O6 Mo1 104.16(11) . .
Mn1 O6 Mo3 98.86(11) . .
Mo1 O6 Mo3 108.36(11) . .
Mo2 O7 Mo4 158.93(16) . 2_565
Mo3 O10 Mo2 112.28(12) . .
Mo3 O10 Mn1 106.43(12) . .
Mo2 O10 Mn1 105.19(12) . .
Mo3 O13 Mo4 157.73(16) . .
O16 C1 Mn1 177.8(4) . .
O17 C2 Mn1 178.0(4) . .
O18 C3 Mn1 178.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.694(3) .
Mo1 O4 1.775(3) .
Mo1 O2 1.789(3) .
Mo1 O6 2.131(3) .
Mo1 O3 2.133(3) .
Mo1 O5 2.271(3) .
Mo2 O8 1.691(3) .
Mo2 O9 1.718(3) .
Mo2 O7 1.872(3) .
Mo2 O10 2.029(3) .
Mo2 O5 2.212(3) .
Mo2 O3 2.281(3) .
Mo3 O12 1.706(3) .
Mo3 O11 1.709(3) .
Mo3 O13 1.869(3) .
Mo3 O10 2.030(3) .
Mo3 O5 2.212(3) .
Mo3 O6 2.297(3) .
Mo4 O15 1.705(3) .
Mo4 O14 1.714(3) .
Mo4 O13 1.921(3) .
Mo4 O7 1.925(3) 2_565
Mo4 O4 2.246(3) .
Mo4 O2 2.310(3) 2_565
Mn1 C3 1.794(5) .
Mn1 C2 1.802(4) .
Mn1 C1 1.809(4) .
Mn1 O3 2.036(3) .
Mn1 O6 2.042(3) .
Mn1 O10 2.092(3) .
O2 Mo4 2.310(3) 2_565
O7 Mo4 1.925(3) 2_565
O16 C1 1.140(5) .
O17 C2 1.149(5) .
O18 C3 1.146(5) .
