#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179495 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/92/4339268.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_4339268
loop_
_publ_author_name
'Jiang, Hai-Long'
'Xie, Zhi'
'Mao, Jiang-Gao'
_publ_section_title
;
 Ni(3)(Mo(2)O(8))(XO(3)) (X = Se, Te): the first nickel selenite- and
 tellurite-containing Mo4 clusters.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6495
_journal_page_last               6501
_journal_paper_doi               10.1021/ic700500q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Mo2 Ni3 O11 Te'
_chemical_formula_weight         671.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.228(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.562(3)
_cell_length_b                   8.756(3)
_cell_length_c                   10.082(3)
_cell_measurement_temperature    293(2)
_cell_volume                     821.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3095
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    13.254
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5169
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    5.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.1400
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.00513(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0175
_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)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0413
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                962
_reflns_number_total             1002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700500q-file002.cif
_cod_data_source_block           Ni-Mo-Te-O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/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
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        821.7(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4339268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ni1 Ni 0.73796(4) 0.17542(4) 0.13175(4) 0.00482(11) Uani 1 1 d .
Ni2 Ni 0.73981(6) 0.0000 0.39019(6) 0.00456(14) Uani 1 2 d S
Mo1 Mo 0.5000 0.28765(4) 0.5000 0.00343(11) Uani 1 2 d S
Mo2 Mo 0.53152(4) 0.5000 0.23637(4) 0.00359(11) Uani 1 2 d S
Te1 Te 0.41574(3) 0.0000 0.18476(3) 0.00493(10) Uani 1 2 d S
O1 O 0.6186(3) 0.0000 0.1924(3) 0.0055(6) Uani 1 2 d S
O2 O 0.3656(2) 0.1656(2) 0.0674(2) 0.0067(5) Uani 1 1 d .
O3 O 0.6194(2) 0.3459(2) 0.6716(2) 0.0063(4) Uani 1 1 d .
O4 O 0.6052(3) 0.5000 0.4366(3) 0.0057(6) Uani 1 2 d S
O5 O 0.6163(2) 0.1642(2) 0.4437(2) 0.0094(5) Uani 1 1 d .
O6 O 0.3688(3) 0.5000 0.1024(3) 0.0059(6) Uani 1 2 d S
O7 O 0.6265(2) 0.6557(3) 0.1974(2) 0.0091(5) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Te Te -0.5308 1.6751 '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
O7 Ni1 O2 100.42(9) 6_565 2_655
O7 Ni1 O6 169.45(11) 6_565 3_545
O2 Ni1 O6 90.05(10) 2_655 3_545
O7 Ni1 O2 90.20(9) 6_565 8
O2 Ni1 O2 84.65(9) 2_655 8
O6 Ni1 O2 92.07(9) 3_545 8
O7 Ni1 O1 94.45(9) 6_565 .
O2 Ni1 O1 94.76(10) 2_655 .
O6 Ni1 O1 83.31(10) 3_545 .
O2 Ni1 O1 175.34(9) 8 .
O7 Ni1 O3 91.84(9) 6_565 7_656
O2 Ni1 O3 167.51(9) 2_655 7_656
O6 Ni1 O3 77.75(10) 3_545 7_656
O2 Ni1 O3 93.03(8) 8 7_656
O1 Ni1 O3 86.55(10) . 7_656
O5 Ni2 O5 91.26(13) . 6
O5 Ni2 O4 97.35(9) . 7_656
O5 Ni2 O4 97.35(9) 6 7_656
O5 Ni2 O1 91.41(9) . .
O5 Ni2 O1 91.41(9) 6 .
O4 Ni2 O1 167.44(13) 7_656 .
O5 Ni2 O3 94.34(9) . 7_656
O5 Ni2 O3 174.39(9) 6 7_656
O4 Ni2 O3 82.12(9) 7_656 7_656
O1 Ni2 O3 88.28(9) . 7_656
O5 Ni2 O3 174.39(9) . 4_646
O5 Ni2 O3 94.34(9) 6 4_646
O4 Ni2 O3 82.12(9) 7_656 4_646
O1 Ni2 O3 88.28(9) . 4_646
O3 Ni2 O3 80.05(12) 7_656 4_646
O5 Ni2 Mo1 87.02(6) . 7_656
O5 Ni2 Mo1 143.66(7) 6 7_656
O4 Ni2 Mo1 47.13(6) 7_656 7_656
O1 Ni2 Mo1 124.91(6) . 7_656
O3 Ni2 Mo1 37.21(6) 7_656 7_656
O3 Ni2 Mo1 88.56(6) 4_646 7_656
O5 Ni2 Mo1 143.66(7) . 3_545
O5 Ni2 Mo1 87.02(6) 6 3_545
O4 Ni2 Mo1 47.13(5) 7_656 3_545
O1 Ni2 Mo1 124.91(6) . 3_545
O3 Ni2 Mo1 88.56(6) 7_656 3_545
O3 Ni2 Mo1 37.21(6) 4_646 3_545
Mo1 Ni2 Mo1 73.70(3) 7_656 3_545
O5 Mo1 O5 103.01(15) 2_656 .
O5 Mo1 O3 99.49(10) 2_656 .
O5 Mo1 O3 99.62(10) . .
O5 Mo1 O3 99.62(10) 2_656 2_656
O5 Mo1 O3 99.49(10) . 2_656
O3 Mo1 O3 149.07(13) . 2_656
O5 Mo1 O4 163.39(10) 2_656 .
O5 Mo1 O4 93.40(10) . .
O3 Mo1 O4 79.94(10) . .
O3 Mo1 O4 74.85(10) 2_656 .
O5 Mo1 O4 93.40(10) 2_656 5_666
O5 Mo1 O4 163.39(10) . 5_666
O3 Mo1 O4 74.85(10) . 5_666
O3 Mo1 O4 79.94(10) 2_656 5_666
O4 Mo1 O4 70.33(14) . 5_666
O5 Mo1 Ni2 141.09(7) 2_656 7_656
O5 Mo1 Ni2 88.19(7) . 7_656
O3 Mo1 Ni2 41.61(7) . 7_656
O3 Mo1 Ni2 115.33(7) 2_656 7_656
O4 Mo1 Ni2 40.50(7) . 7_656
O4 Mo1 Ni2 77.28(7) 5_666 7_656
O5 Mo1 Ni2 88.19(7) 2_656 3_455
O5 Mo1 Ni2 141.09(7) . 3_455
O3 Mo1 Ni2 115.33(7) . 3_455
O3 Mo1 Ni2 41.61(7) 2_656 3_455
O4 Mo1 Ni2 77.28(7) . 3_455
O4 Mo1 Ni2 40.50(7) 5_666 3_455
Ni2 Mo1 Ni2 106.30(3) 7_656 3_455
O7 Mo2 O7 103.81(15) . 6_565
O7 Mo2 O6 103.67(9) . .
O7 Mo2 O6 103.67(9) 6_565 .
O7 Mo2 O4 98.53(9) . .
O7 Mo2 O4 98.53(9) 6_565 .
O6 Mo2 O4 143.57(14) . .
O7 Mo2 O3 162.79(10) . 2_656
O7 Mo2 O3 92.26(9) 6_565 2_656
O6 Mo2 O3 77.96(10) . 2_656
O4 Mo2 O3 72.60(9) . 2_656
O7 Mo2 O3 92.26(9) . 5_666
O7 Mo2 O3 162.79(10) 6_565 5_666
O6 Mo2 O3 77.96(10) . 5_666
O4 Mo2 O3 72.60(9) . 5_666
O3 Mo2 O3 71.17(11) 2_656 5_666
O2 Te1 O2 102.17(13) 6 .
O2 Te1 O1 97.83(9) 6 .
O2 Te1 O1 97.83(9) . .
Te1 O1 Ni2 112.16(15) . .
Te1 O1 Ni1 127.05(8) . 6
Ni2 O1 Ni1 93.39(9) . 6
Te1 O1 Ni1 127.05(8) . .
Ni2 O1 Ni1 93.39(9) . .
Ni1 O1 Ni1 94.76(13) 6 .
Te1 O2 Ni1 131.18(11) . 2_655
Te1 O2 Ni1 114.36(12) . 8_455
Ni1 O2 Ni1 95.35(9) 2_655 8_455
Mo1 O3 Ni2 101.18(10) . 7_656
Mo1 O3 Ni1 159.50(12) . 7_656
Ni2 O3 Ni1 90.86(8) 7_656 7_656
Mo1 O3 Mo2 102.68(9) . 5_666
Ni2 O3 Mo2 104.16(9) 7_656 5_666
Ni1 O3 Mo2 90.16(8) 7_656 5_666
Mo2 O4 Ni2 154.57(18) . 7_656
Mo2 O4 Mo1 102.09(9) . .
Ni2 O4 Mo1 92.36(10) 7_656 .
Mo2 O4 Mo1 102.09(9) . 5_666
Ni2 O4 Mo1 92.36(10) 7_656 5_666
Mo1 O4 Mo1 109.67(14) . 5_666
Mo1 O5 Ni2 172.70(14) . .
Mo2 O6 Ni1 109.96(11) . 8_455
Mo2 O6 Ni1 109.96(11) . 3_455
Ni1 O6 Ni1 97.38(13) 8_455 3_455
Mo2 O7 Ni1 173.37(14) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O7 2.021(2) 6_565
Ni1 O2 2.027(2) 2_655
Ni1 O6 2.045(2) 3_545
Ni1 O2 2.052(2) 8
Ni1 O1 2.087(2) .
Ni1 O3 2.142(2) 7_656
Ni2 O5 2.011(2) .
Ni2 O5 2.011(2) 6
Ni2 O4 2.015(3) 7_656
Ni2 O1 2.064(3) .
Ni2 O3 2.099(2) 7_656
Ni2 O3 2.099(2) 4_646
Ni2 Mo1 3.1003(8) 7_656
Ni2 Mo1 3.1003(8) 3_545
Mo1 O5 1.737(2) 2_656
Mo1 O5 1.737(2) .
Mo1 O3 1.911(2) .
Mo1 O3 1.911(2) 2_656
Mo1 O4 2.2744(19) .
Mo1 O4 2.2744(19) 5_666
Mo1 Ni2 3.1003(8) 7_656
Mo1 Ni2 3.1003(8) 3_455
Mo2 O7 1.732(2) .
Mo2 O7 1.732(2) 6_565
Mo2 O6 1.812(3) .
Mo2 O4 1.980(3) .
Mo2 O3 2.319(2) 2_656
Mo2 O3 2.319(2) 5_666
Te1 O2 1.863(2) 6
Te1 O2 1.863(2) .
Te1 O1 1.923(3) .
O1 Ni1 2.087(2) 6
O2 Ni1 2.027(2) 2_655
O2 Ni1 2.052(2) 8_455
O3 Ni2 2.099(2) 7_656
O3 Ni1 2.142(2) 7_656
O3 Mo2 2.319(2) 5_666
O4 Ni2 2.015(3) 7_656
O4 Mo1 2.2744(19) 5_666
O6 Ni1 2.045(2) 8_455
O6 Ni1 2.045(2) 3_455
O7 Ni1 2.021(2) 6_565
