#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020969.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_7020969
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 H50 Mo8 N4 O50 Re2'
_chemical_formula_weight         2118.37
_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   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.290(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.570(3)
_cell_length_b                   15.425(4)
_cell_length_c                   15.933(4)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.34
_cell_volume                     2597.1(12)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    6.622
_exptl_absorpt_correction_T_max  0.4366
_exptl_absorpt_correction_T_min  0.3236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0252
_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)+(0.0433P)²+3.6405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                4309
_reflns_number_total             4557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32678g.txt
_cod_data_source_block           njy1_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2597.2(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020969
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
Re1 Re 0.272045(18) 0.724862(12) 0.113920(11) 0.01991(8) Uani 1 1 d
Mo1 Mo 0.47335(4) 0.75344(3) -0.05171(2) 0.01925(11) Uani 1 1 d
Mo2 Mo 0.31952(4) 0.93611(2) 0.04742(2) 0.01519(10) Uani 1 1 d
Mo3 Mo 0.56777(4) 0.80740(3) 0.14740(2) 0.01907(11) Uani 1 1 d
Mo4 Mo 0.57972(4) 1.05023(3) 0.18505(2) 0.01834(10) Uani 1 1 d
O1 O 0.2827(3) 0.8055(2) 0.00104(19) 0.0189(7) Uani 1 1 d
O1W O 0.7884(4) 0.5748(3) -0.2085(2) 0.0440(10) Uani 1 1 d
O2W O 0.5203(5) 0.5582(3) -0.2065(3) 0.0506(11) Uani 1 1 d
O3W O 1.1470(4) 0.5936(3) -0.1342(2) 0.0437(10) Uani 1 1 d
O4W O 0.0886(4) 0.8353(3) -0.1047(3) 0.0503(12) Uani 1 1 d
O2 O 0.4682(3) 0.7205(2) 0.0730(2) 0.0215(7) Uani 1 1 d
O3 O 0.3561(3) 0.8479(2) 0.14923(19) 0.0192(7) Uani 1 1 d
O4 O 0.5954(3) 0.9211(2) 0.1861(2) 0.0237(7) Uani 1 1 d
O5 O 0.4488(3) 0.8363(2) -0.1367(2) 0.0262(8) Uani 1 1 d
O6 O 0.1634(3) 0.9536(2) 0.0708(2) 0.0292(8) Uani 1 1 d
O7 O 0.5114(3) 0.8709(2) 0.02573(19) 0.0182(7) Uani 1 1 d
O8 O 0.3327(3) 0.9719(2) -0.05902(19) 0.0206(7) Uani 1 1 d
O9 O 0.4066(3) 1.0169(2) 0.1041(2) 0.0207(7) Uani 1 1 d
O10 O 0.4830(3) 1.0575(2) 0.2704(2) 0.0282(8) Uani 1 1 d
O11 O 0.7154(4) 0.7787(2) 0.1120(3) 0.0330(9) Uani 1 1 d
O12 O 0.6281(4) 0.7254(3) -0.0651(3) 0.0353(9) Uani 1 1 d
O13 O 0.3868(4) 0.6658(2) -0.0902(2) 0.0315(8) Uani 1 1 d
O14 O 0.7276(3) 1.0676(2) 0.2294(2) 0.0289(8) Uani 1 1 d
O15 O 0.5508(4) 0.7522(3) 0.2401(2) 0.0338(9) Uani 1 1 d
O16 O 0.1764(5) 0.5501(3) 0.0473(3) 0.0563(13) Uani 1 1 d
O17 O 0.3058(5) 0.6272(3) 0.2807(3) 0.0589(13) Uani 1 1 d
O18 O -0.0026(4) 0.7623(3) 0.1631(4) 0.0611(14) Uani 1 1 d
C1 C 0.2128(5) 0.6167(4) 0.0700(3) 0.0313(12) Uani 1 1 d
C2 C 0.2929(5) 0.6644(4) 0.2181(3) 0.0321(12) Uani 1 1 d
C3 C 0.1010(5) 0.7471(4) 0.1440(4) 0.0332(13) Uani 1 1 d
O5W O 0.5486(5) 0.5478(3) 0.0715(3) 0.0493(11) Uani 1 1 d
O6W O 0.9198(5) 0.6527(3) -0.0683(3) 0.0573(12) Uani 1 1 d
O7W O 0.8487(5) 0.8459(4) -0.0323(3) 0.0646(14) Uani 1 1 d
N1 N 0.6843(5) 1.0936(4) 0.4145(3) 0.0480(13) Uani 1 1 d
N2 N -0.0895(6) 0.9617(5) 0.1277(4) 0.0657(19) 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
C1 Re1 C2 85.6(2) . .
C1 Re1 C3 86.8(2) . .
C2 Re1 C3 87.8(2) . .
C1 Re1 O3 172.19(18) . .
C2 Re1 O3 99.40(18) . .
C3 Re1 O3 99.3(2) . .
C1 Re1 O2 99.76(19) . .
C2 Re1 O2 98.75(19) . .
C3 Re1 O2 171.03(18) . .
O3 Re1 O2 73.62(12) . .
C1 Re1 O1 102.57(17) . .
C2 Re1 O1 169.11(18) . .
C3 Re1 O1 99.79(19) . .
O3 Re1 O1 71.77(12) . .
O2 Re1 O1 72.95(12) . .
O12 Mo1 O13 104.91(18) . .
O12 Mo1 O5 101.50(18) . .
O13 Mo1 O5 102.27(17) . .
O12 Mo1 O2 95.98(17) . .
O13 Mo1 O2 97.12(15) . .
O5 Mo1 O2 149.44(13) . .
O12 Mo1 O7 96.51(15) . .
O13 Mo1 O7 156.56(15) . .
O5 Mo1 O7 82.29(13) . .
O2 Mo1 O7 70.89(12) . .
O12 Mo1 O1 164.66(15) . .
O13 Mo1 O1 86.72(15) . .
O5 Mo1 O1 85.38(13) . .
O2 Mo1 O1 72.30(12) . .
O7 Mo1 O1 70.61(11) . .
O6 Mo2 O9 105.52(16) . .
O6 Mo2 O8 104.57(16) . .
O9 Mo2 O8 102.33(15) . .
O6 Mo2 O3 95.36(15) . .
O9 Mo2 O3 88.75(14) . .
O8 Mo2 O3 153.42(13) . .
O6 Mo2 O1 93.05(15) . .
O9 Mo2 O1 154.81(14) . .
O8 Mo2 O1 88.91(13) . .
O3 Mo2 O1 72.42(12) . .
O6 Mo2 O7 162.80(15) . .
O9 Mo2 O7 86.26(13) . .
O8 Mo2 O7 84.54(13) . .
O3 Mo2 O7 72.01(12) . .
O1 Mo2 O7 72.28(12) . .
O15 Mo3 O11 105.4(2) . .
O15 Mo3 O4 101.46(17) . .
O11 Mo3 O4 102.19(16) . .
O15 Mo3 O2 96.33(16) . .
O11 Mo3 O2 95.68(16) . .
O4 Mo3 O2 150.29(14) . .
O15 Mo3 O7 158.38(16) . .
O11 Mo3 O7 93.11(16) . .
O4 Mo3 O7 84.98(13) . .
O2 Mo3 O7 70.39(12) . .
O15 Mo3 O3 90.17(16) . .
O11 Mo3 O3 161.70(15) . .
O4 Mo3 O3 83.54(13) . .
O2 Mo3 O3 72.72(12) . .
O7 Mo3 O3 69.88(11) . .
O14 Mo4 O10 102.42(17) . .
O14 Mo4 O5 98.91(16) . 3_675
O10 Mo4 O5 99.52(16) . 3_675
O14 Mo4 O4 94.42(15) . .
O10 Mo4 O4 96.25(15) . .
O5 Mo4 O4 156.61(13) 3_675 .
O14 Mo4 O8 90.11(15) . 3_675
O10 Mo4 O8 167.14(15) . 3_675
O5 Mo4 O8 81.14(13) 3_675 3_675
O4 Mo4 O8 79.70(13) . 3_675
O14 Mo4 O9 168.39(14) . .
O10 Mo4 O9 88.77(15) . .
O5 Mo4 O9 82.08(13) 3_675 .
O4 Mo4 O9 81.09(12) . .
O8 Mo4 O9 78.57(12) 3_675 .
Mo2 O1 Re1 104.99(13) . .
Mo2 O1 Mo1 106.87(13) . .
Re1 O1 Mo1 99.20(12) . .
Mo1 O2 Mo3 111.80(15) . .
Mo1 O2 Re1 109.06(15) . .
Mo3 O2 Re1 106.48(14) . .
Mo2 O3 Re1 107.07(13) . .
Mo2 O3 Mo3 108.56(13) . .
Re1 O3 Mo3 98.67(12) . .
Mo3 O4 Mo4 156.16(18) . .
Mo1 O5 Mo4 157.26(19) . 3_675
Mo1 O7 Mo3 99.52(12) . .
Mo1 O7 Mo2 106.91(13) . .
Mo3 O7 Mo2 106.24(12) . .
Mo2 O8 Mo4 146.93(18) . 3_675
Mo2 O9 Mo4 147.68(18) . .
O16 C1 Re1 176.8(5) . .
O17 C2 Re1 179.4(6) . .
O18 C3 Re1 178.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 C1 1.909(6) .
Re1 C2 1.912(6) .
Re1 C3 1.912(6) .
Re1 O3 2.165(3) .
Re1 O2 2.188(4) .
Re1 O1 2.192(3) .
Mo1 O12 1.710(4) .
Mo1 O13 1.736(4) .
Mo1 O5 1.876(3) .
Mo1 O2 2.053(3) .
Mo1 O7 2.223(3) .
Mo1 O1 2.343(3) .
Mo2 O6 1.721(3) .
Mo2 O9 1.783(3) .
Mo2 O8 1.792(3) .
Mo2 O3 2.146(3) .
Mo2 O1 2.178(3) .
Mo2 O7 2.297(3) .
Mo3 O15 1.717(4) .
Mo3 O11 1.728(4) .
Mo3 O4 1.880(3) .
Mo3 O2 2.062(3) .
Mo3 O7 2.240(3) .
Mo3 O3 2.324(3) .
Mo4 O14 1.722(4) .
Mo4 O10 1.723(3) .
Mo4 O5 1.933(3) 3_675
Mo4 O4 1.999(3) .
Mo4 O8 2.256(3) 3_675
Mo4 O9 2.274(3) .
O5 Mo4 1.933(3) 3_675
O8 Mo4 2.256(3) 3_675
O16 C1 1.153(7) .
O17 C2 1.156(7) .
O18 C3 1.167(7) .
