#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004330.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004330
loop_
_publ_author_name
'Liu, H.'
'Xu, L.'
'Huang, J.'
'Chen, W.'
'Zhang, Q.'
_publ_section_title
;
 A Novel Octanuclear Mixed-Metal Cluster:
 Na₂[Cr~0.5~Fe~0.5~Mo₃O₄(O₂CEt)₈]₂
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              69
_journal_page_last               72
_journal_paper_doi               10.1107/S0108270195002927
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C48 H80 Cr1 Fe1 Mo6 Na2 O40'
_chemical_formula_sum            'C48 H80 Cr Fe Mo6 Na2 O40'
_chemical_formula_weight         2026.6
_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_type_scat_source           IntTabIV
_cell_angle_alpha                109.81(4)
_cell_angle_beta                 117.51(3)
_cell_angle_gamma                90.36(4)
_cell_formula_units_Z            1
_cell_length_a                   12.981(5)
_cell_length_b                   14.021(4)
_cell_length_c                   12.356(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.48
_cell_measurement_theta_min      5.29
_cell_volume                     1840.5(16)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6811
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.2491
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.83
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.98(2)
_refine_diff_density_min         -0.73(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3118
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + (0.02Fₒ)² + 1.00]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3118
_reflns_number_total             6811
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1128.cif
_cod_data_source_block           ab1128a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + (0.02F~o~)^2^ +
1.00]' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 1/[\s^2^(F~o~)
+ (0.02F~o~)^2^ + 1.00]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1840(2)
_cod_original_formula_sum        'C48 H80 Cr1 Fe1 Mo6 Na2 O40'
_cod_database_code               2004330
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Mo(1) .95285(9) .35618(8) .28112(9) 2.16(2)
Mo(2) 1.12590(9) .27984(8) .39368(9) 2.14(2)
Mo(3) .9360(1) .23979(8) .3928(1) 2.37(3)
Co(1) 1.2242(2) .5560(1) .5648(2) 1.98(4)
O(1) .9680(7) .2073(6) .2375(7) 2.5(2)
O(2) 1.1146(7) .4249(6) .4244(7) 2.5(2)
O(3) .8999(7) .3760(6) .4084(7) 2.4(2)
O(4) 1.0969(7) .2829(6) .5334(7) 2.5(2)
O(11) .7937(8) .3131(7) .1205(8) 3.8(3)
O(12) .9180(7) .5020(7) .2805(7) 2.8(2)
O(13) 1.0202(8) .3523(7) .1521(8) 3.5(2)
O(14) .766(1) .1599(9) -.035(1) 5.7(4)
O(21) 1.1774(8) .1426(7) .3623(8) 3.0(2)
O(22) 1.3098(7) .3316(7) .5279(7) 2.7(2)
O(23) 1.1778(7) .2904(7) .2570(7) 3.1(2)
O(24) 1.103(1) .0472(8) .1471(9) 4.9(3)
O(31) .9269(8) .0901(7) .3685(8) 3.7(3)
O(32) .7501(8) .1857(7) .2600(9) 3.8(3)
O(33) .8966(8) .2549(7) .5451(8) 3.4(2)
O(34) .867(1) -.0138(9) .162(1) 7.0(4)
O(41) 1.3563(8) .4919(7) .5498(8) 3.5(2)
O(42) .8052(8) .3903(7) .5746(8) 3.1(2)
O(43) .7518(7) .4981(6) .2987(7) 2.6(2)
O(44) .6569(8) .3166(7) .2961(9) 3.5(3)
C(11) .736(1) .241(1) .005(1) 4.6(5)
C(12) .617(2) .267(2) -.082(2) 6.8(7)
C(13) .545(3) .183(2) -.219(2) 10(1)
C(14) .818(1) .5242(9) .258(1) 2.3(3)
C(15) .769(1) .584(1) .167(1) 3.9(4)
C(16) .652(2) .613(1) .146(2) 7.1(6)
C(17) 1.114(1) .319(1) .166(1) 3.6(3)
C(18) 1.142(1) .309(1) .056(1) 6.0(5)
C(19) 1.274(2) .298(2) .103(2) 10.2(7)
C(21) 1.155(1) .057(1) .260(1) 3.5(4)
C(22) 1.206(2) -.030(1) .306(2) 7.0(6)
C(23) 1.331(2) .002(2) .421(3) 8.9(8)
C(24) 1.380(1) .407(1) .551(1) 3.2(3)
C(25) 1.506(1) .396(1) .583(2) 4.8(4)
C(26) 1.511(2) .298(2) .498(2) 8.8(8)
C(31) .890(2) .000(1) .274(1) 4.6(5)
C(32) .885(2) -.090(1) .314(2) 7.2(6)
C(33) .783(3) -.094(2) .338(3) 12.7(9)
C(34) .858(1) .321(1) .607(1) 3.2(3)
C(35) .874(2) .313(1) .731(1) 6.4(5)
C(36) .862(2) .401(2) .830(2) 9.0(8)
C(37) .660(1) .223(1) .240(1) 3.6(4)
C(38) .539(2) .152(2) .137(2) 6.9(7)
C(39) .513(3) .082(2) .188(3) 14(1)
Na(1) .8988(5) .0612(4) .0418(5) 4.0(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Mo(1) Mo(2) Mo(3) 60.55(5) yes
Mo(2) Mo(1) O(1) 50.8(3) yes
Mo(2) Mo(1) O(3) 94.9(3) yes
Mo(2) Mo(1) O(12) 138.1(3) yes
Mo(3) Mo(1) O(1) 52.2(3) yes
Mo(3) Mo(1) O(3) 49.2(3) yes
Mo(3) Mo(1) O(12) 137.5(3) yes
O(1) Mo(1) O(2) 100.7(4) yes
O(1) Mo(1) O(11) 89.3(5) yes
O(1) Mo(1) O(13) 84.9(4) yes
O(2) Mo(1) O(11) 165.9(4) yes
O(2) Mo(1) O(13) 85.4(4) yes
O(3) Mo(1) O(12) 88.4(4) yes
O(11) Mo(1) O(12) 80.5(5) yes
O(12) Mo(1) O(13) 86.6(4) yes
Mo(1) Mo(2) O(2) 50.4(3) yes
Mo(1) Mo(2) O(21) 138.8(3) yes
Mo(1) Mo(2) O(23) 86.3(3) yes
Mo(3) Mo(2) O(2) 92.8(3) yes
Mo(3) Mo(2) O(21) 102.7(3) yes
Mo(3) Mo(2) O(23) 137.5(3) yes
O(1) Mo(2) O(4) 100.3(4) yes
Mo(1) Mo(3) O(3) 49.0(3) yes
Mo(1) Mo(3) O(31) 139.8(4) yes
Mo(1) Mo(3) O(33) 135.5(3) yes
Mo(2) Mo(3) O(3) 94.4(3) yes
Mo(2) Mo(3) O(31) 101.7(3) yes
Mo(2) Mo(3) O(33) 132.9(3) yes
O(1) Mo(3) O(4) 98.1(4) yes
O(1) Mo(3) O(32) 91.1(4) yes
O(3) Mo(3) O(4) 97.5(4) yes
O(3) Mo(3) O(32) 84.9(4) yes
O(4) Mo(3) O(31) 94.9(4) yes
O(4) Mo(3) O(33) 84.2(4) yes
O(31) Mo(3) O(33) 84.1(4) yes
O(2) Co(1) O(41) 87.8(4) yes
O(2) Co(1) O(43') 90.3(4) yes
O(3') Co(1) O(41) 176.4(5) yes
O(3') Co(1) O(43') 89.0(4) yes
O(41) Co(1) O(42') 92.5(4) yes
O(41) Co(1) O(44') 88.3(5) yes
O(42') Co(1) O(44') 91.0(4) yes
Mo(1) O(1) Na(1) 134.8(5) yes
Mo(1) O(2) Co(1) 147.3(5) yes
Mo(1) O(3) Mo(3) 81.8(3) yes
Mo(3) O(3) Co(1') 132.9(5) yes
O(24) Na(1) O(34) 117.1(5) yes
O(1) Na(1) O(24') 155.6(5) yes
O(14) Na O(24) 146.7(6) yes
O(14) Na(1) O(34) 115.3(6) yes
Mo(1) Mo(3) Mo(2) 59.47(5) yes
Mo(2) Mo(1) O(2) 50.2(3) yes
Mo(2) Mo(1) O(11) 139.8(4) yes
Mo(2) Mo(1) O(13) 86.2(3) yes
Mo(3) Mo(1) O(2) 92.2(3) yes
Mo(3) Mo(1) O(11) 101.7(3) yes
Mo(3) Mo(1) O(13) 135.9(3) yes
O(1) Mo(1) O(3) 100.8(4) yes
O(1) Mo(1) O(12) 167.1(4) yes
O(2) Mo(1) O(3) 90.6(4) yes
O(2) Mo(1) O(12) 88.1(4) yes
O(3) Mo(1) O(11) 97.3(4) yes
O(3) Mo(1) O(13) 173.6(4) yes
O(11) Mo(1) O(13) 85.8(4) yes
Mo(1) Mo(2) O(1) 51.6(3) yes
Mo(1) Mo(2) O(4) 96.7(3) yes
Mo(1) Mo(2) O(22) 137.4(3) yes
Mo(3) Mo(2) O(1) 52.6(3) yes
Mo(3) Mo(2) O(4) 48.9(3) yes
Mo(3) Mo(2) O(22) 139.8(3) yes
O(1) Mo(2) O(2) 101.7(4) yes
Mo(1) Mo(3) O(1) 50.6(2) yes
Mo(1) Mo(3) O(4) 95.9(3) yes
Mo(1) Mo(3) O(32) 93.1(4) yes
Mo(2) Mo(3) O(1) 50.3(3) yes
Mo(2) Mo(3) O(4) 48.9(3) yes
Mo(2) Mo(3) O(32) 140.9(3) yes
O(1) Mo(3) O(3) 99.1(4) yes
O(1) Mo(3) O(31) 89.6(4) yes
O(1) Mo(3) O(33) 173.4(4) yes
O(3) Mo(3) O(31) 163.7(4) yes
O(3) Mo(3) O(33) 86.7(4) yes
O(4) Mo(3) O(32) 169.9(4) yes
O(31) Mo(3) O(32) 81.1(4) yes
O(32) Mo(3) O(33) 86.2(4) yes
O(2) Co(1) O(42') 88.8(4) yes
O(2) Co(1) O(44') 176.1(5) yes
O(3') Co(1) O(42') 89.7(4) yes
O(3') Co(1) O(44') 88.9(4) yes
O(41) Co(1) O(43') 89.0(5) yes
O(42') Co(1) O(43') 178.4(4) yes
O(43') Co(1) O(44') 90.0(5) yes
Mo(2) O(1) Na(1) 135.2(5) yes
Mo(2) O(2) Co(1) 132.1(5) yes
Mo(1) O(3) Co(1') 133.6(5) yes
O(1) Na(1) O(14) 80.9(4) yes
O(1) Na(1) O(24) 81.3(4) yes
O(1) Na(1) O(34) 81.8(4) yes
O(14) Na(1) O(24) 102.3(4) yes
O(24') Na(1) O(24) 83.6(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) 2.506(2) yes
Mo(1) Mo(3) 2.533(2) yes
Mo(2) Mo(3) 2.519(2) yes
Mo(1) O(1) 2.007(9) yes
Mo(1) O(2) 1.964(9) yes
Mo(1) O(3) 1.931(9) yes
Mo(1) O(11) 1.99(2) yes
Mo(1) O(12) 2.099(9) yes
Mo(1) O(13) 2.14(2) yes
Mo(2) O(1) 1.987(9) yes
Mo(2) O(2) 1.958(9) yes
Mo(2) O(4) 1.917(9) yes
Mo(2) O(21) 2.010(10) yes
Mo(2) O(22) 2.120(10) yes
Mo(2) O(23) 2.130(10) yes
Mo(3) O(1) 2.050(10) yes
Mo(3) O(3) 1.937(9) yes
Mo(3) O(4) 1.915(9) yes
Mo(3) O(31) 2.010(10) yes
Mo(3) O(32) 2.14(2) yes
Mo(3) O(33) 2.11(2) yes
Co(1) O(2) 1.984(9) yes
Co(1) O(3') 1.977(9) yes
Co(1) O(41) 2.00(2) yes
Co(1) O(42') 1.99(2) yes
Co(1) O(43') 1.970(10) yes
Co(1) O(44') 1.990(10) yes
O(11) C(11) 1.29(2) no
O(12) C(14) 1.26(2) no
O(13) C(17) 1.26(2) no
O(14) C(11) 1.22(2) no
O(21) C(21) 1.32(2) no
O(22) C(24) 1.26(2) no
O(23) C(17) 1.25(2) no
O(24) C(21) 1.19(2) no
O(31) C(31) 1.29(2) no
O(32) C(37) 1.24(2) no
O(33) C(34) 1.26(2) no
O(34) C(31) 1.21(2) no
O(41) C(24) 1.23(2) no
O(42) C(34) 1.26(2) no
O(43) C(14) 1.29(2) no
O(44) C(37) 1.27(2) no
C(11) C(12) 1.54(2) no
C(12) C(13) 1.51(3) no
C(14) C(15) 1.53(2) no
C(15) C(16) 1.50(2) no
C(17) C(18) 1.54(3) no
C(18) C(19) 1.56(4) no
C(21) C(22) 1.55(3) no
C(22) C(23) 1.52(3) no
C(24) C(25) 1.52(2) no
C(25) C(26) 1.44(3) no
C(31) C(32) 1.52(3) no
C(32) C(33) 1.49(4) no
C(34) C(35) 1.50(3) no
C(35) C(36) 1.49(3) no
C(37) C(38) 1.53(2) no
C(38) C(39) 1.44(4) no
O(1) Na(1) 2.34(2) yes
O(14) Na(1) 2.280(10) yes
O(24) Na(1) 2.390(10) yes
O(24') Na(1) 2.300(10) yes
O(34) Na(1) 2.26(2) yes
