#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505450.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_4505450
loop_
_publ_author_name
'Tan, Huaqiao'
'Li, Yangguang'
'Chen, Weilin'
'Yan, Aixue'
'Liu, Ding'
'Wang, Enbo'
_publ_section_title
;
 A Series of [MnMo9O32]6--Based Solids: Homochiral Transferred from
 Adjacent Polyoxoanions to One-, Two-, and Three-Dimensional Frameworks
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1111
_journal_paper_doi               10.1021/cg2004936
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'H26 Mn4 Mo9 O45'
_chemical_formula_weight         1829.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.841(2)
_cell_length_b                   15.841(2)
_cell_length_c                   12.531(3)
_cell_measurement_reflns_used    1385
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.39
_cell_volume                     2723.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8177
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.468
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.711
_refine_diff_density_min         -2.470
_refine_diff_density_rms         0.318
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_coef       0.00056(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0456
_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)+(0.0839P)²+66.6191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                1356
_reflns_number_total             1385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2004936_si_002.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2723.1(8)
_cod_original_sg_symbol_H-M      R32
_cod_database_code               4505450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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 0.0000 0.79809(6) 0.0000 0.0209(3) Uani 1 2 d S
Mo2 Mo -0.08508(6) 0.85965(6) 0.20079(6) 0.0212(3) Uani 1 1 d .
Mn1 Mn 0.0000 1.0000 0.0000 0.0143(6) Uani 1 6 d S
O5 O 0.0595(6) 0.7629(6) 0.0882(7) 0.0310(17) Uani 1 1 d .
O3 O -0.1127(6) 0.7728(5) 0.0877(6) 0.0239(14) Uani 1 1 d .
O2 O 0.0426(5) 0.9339(5) 0.0923(5) 0.0179(12) Uani 1 1 d .
O4 O -0.0309(7) 0.8179(7) 0.2894(7) 0.0381(18) Uani 1 1 d .
O1 O -0.1986(6) 0.8220(6) 0.2546(6) 0.0316(16) Uani 1 1 d .
Mn2 Mn -0.3333 0.7562(3) 0.3333 0.0842(14) Uani 1 2 d S
O2W O -0.3333 0.8886(5) 0.3333 0.0197(18) Uani 1 2 d SU
O1W O -0.3333 0.6282(6) 0.3333 0.034(3) Uani 1 2 d S
O6 O 0.0000 1.0000 0.2607(9) 0.024(2) Uani 1 3 d S
OW2 O -0.4764(9) 0.8569(9) 0.1667 0.052(3) Uani 1 2 d S
OW1 O 0.3333 0.6667 0.1667 0.14(2) Uani 1 6 d S
O3W O -0.4083(19) 0.7287(19) 0.1740(19) 0.065(6) Uani 0.50 1 d PU
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'
H H 0.0000 0.0000 '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'
Mn Mn 0.3368 0.7283 '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
O5 Mo1 O5 106.4(6) . 6
O5 Mo1 O3 97.8(4) . 6
O5 Mo1 O3 99.4(3) 6 6
O5 Mo1 O3 99.4(3) . .
O5 Mo1 O3 97.8(4) 6 .
O3 Mo1 O3 151.0(4) 6 .
O5 Mo1 O2 91.6(3) . .
O5 Mo1 O2 161.1(3) 6 .
O3 Mo1 O2 83.2(3) 6 .
O3 Mo1 O2 73.2(3) . .
O5 Mo1 O2 161.1(3) . 6
O5 Mo1 O2 91.6(3) 6 6
O3 Mo1 O2 73.2(3) 6 6
O3 Mo1 O2 83.2(3) . 6
O2 Mo1 O2 71.1(4) . 6
O5 Mo1 Mn1 126.8(3) . .
O5 Mo1 Mn1 126.8(3) 6 .
O3 Mo1 Mn1 75.5(2) 6 .
O3 Mo1 Mn1 75.5(2) . .
O2 Mo1 Mn1 35.55(18) . .
O2 Mo1 Mn1 35.55(18) 6 .
O1 Mo2 O4 104.4(4) . .
O1 Mo2 O3 102.8(4) . .
O4 Mo2 O3 100.6(4) . .
O1 Mo2 O6 103.6(3) . .
O4 Mo2 O6 89.8(4) . .
O3 Mo2 O6 148.1(4) . .
O1 Mo2 O2 159.7(3) . .
O4 Mo2 O2 95.8(4) . .
O3 Mo2 O2 75.0(3) . .
O6 Mo2 O2 73.9(3) . .
O1 Mo2 O2 88.3(3) . 3_465
O4 Mo2 O2 161.4(4) . 3_465
O3 Mo2 O2 89.5(3) . 3_465
O6 Mo2 O2 73.8(3) . 3_465
O2 Mo2 O2 71.6(4) . 3_465
O1 Mo2 Mn1 123.8(3) . .
O4 Mo2 Mn1 131.3(3) . .
O3 Mo2 Mn1 77.1(2) . .
O6 Mo2 Mn1 73.5(3) . .
O2 Mo2 Mn1 35.92(18) . .
O2 Mo2 Mn1 35.95(18) 3_465 .
O2 Mn1 O2 86.2(4) 2_675 5_675
O2 Mn1 O2 168.7(4) 2_675 6
O2 Mn1 O2 86.7(3) 5_675 6
O2 Mn1 O2 86.7(3) 2_675 .
O2 Mn1 O2 101.7(4) 5_675 .
O2 Mn1 O2 86.2(4) 6 .
O2 Mn1 O2 101.7(4) 2_675 4_465
O2 Mn1 O2 86.7(3) 5_675 4_465
O2 Mn1 O2 86.7(3) 6 4_465
O2 Mn1 O2 168.7(4) . 4_465
O2 Mn1 O2 86.7(3) 2_675 3_465
O2 Mn1 O2 168.7(4) 5_675 3_465
O2 Mn1 O2 101.7(4) 6 3_465
O2 Mn1 O2 86.7(3) . 3_465
O2 Mn1 O2 86.2(4) 4_465 3_465
O2 Mn1 Mo2 145.1(2) 2_675 4_465
O2 Mn1 Mo2 90.03(19) 5_675 4_465
O2 Mn1 Mo2 43.61(19) 6 4_465
O2 Mn1 Mo2 127.99(19) . 4_465
O2 Mn1 Mo2 43.4(2) 4_465 4_465
O2 Mn1 Mo2 90.81(19) 3_465 4_465
O2 Mn1 Mo2 43.4(2) 2_675 2_675
O2 Mn1 Mo2 90.81(19) 5_675 2_675
O2 Mn1 Mo2 127.99(19) 6 2_675
O2 Mn1 Mo2 43.61(19) . 2_675
O2 Mn1 Mo2 145.1(2) 4_465 2_675
O2 Mn1 Mo2 90.03(19) 3_465 2_675
Mo2 Mn1 Mo2 171.48(3) 4_465 2_675
O2 Mn1 Mo2 127.99(19) 2_675 6
O2 Mn1 Mo2 43.61(19) 5_675 6
O2 Mn1 Mo2 43.4(2) 6 6
O2 Mn1 Mo2 90.81(19) . 6
O2 Mn1 Mo2 90.03(19) 4_465 6
O2 Mn1 Mo2 145.1(2) 3_465 6
Mo2 Mn1 Mo2 63.85(3) 4_465 6
Mo2 Mn1 Mo2 111.61(3) 2_675 6
O2 Mn1 Mo2 90.81(19) 2_675 5_675
O2 Mn1 Mo2 43.4(2) 5_675 5_675
O2 Mn1 Mo2 90.03(19) 6 5_675
O2 Mn1 Mo2 145.1(2) . 5_675
O2 Mn1 Mo2 43.61(19) 4_465 5_675
O2 Mn1 Mo2 127.99(19) 3_465 5_675
Mo2 Mn1 Mo2 63.85(3) 4_465 5_675
Mo2 Mn1 Mo2 121.62(3) 2_675 5_675
Mo2 Mn1 Mo2 63.85(3) 6 5_675
O2 Mn1 Mo2 90.03(19) 2_675 .
O2 Mn1 Mo2 145.1(2) 5_675 .
O2 Mn1 Mo2 90.81(19) 6 .
O2 Mn1 Mo2 43.4(2) . .
O2 Mn1 Mo2 127.99(19) 4_465 .
O2 Mn1 Mo2 43.61(19) 3_465 .
Mo2 Mn1 Mo2 111.61(3) 4_465 .
Mo2 Mn1 Mo2 63.85(3) 2_675 .
Mo2 Mn1 Mo2 121.62(3) 6 .
Mo2 Mn1 Mo2 171.48(3) 5_675 .
O2 Mn1 Mo2 43.61(19) 2_675 3_465
O2 Mn1 Mo2 127.99(19) 5_675 3_465
O2 Mn1 Mo2 145.1(2) 6 3_465
O2 Mn1 Mo2 90.03(19) . 3_465
O2 Mn1 Mo2 90.81(19) 4_465 3_465
O2 Mn1 Mo2 43.4(2) 3_465 3_465
Mo2 Mn1 Mo2 121.62(3) 4_465 3_465
Mo2 Mn1 Mo2 63.85(3) 2_675 3_465
Mo2 Mn1 Mo2 171.48(3) 6 3_465
Mo2 Mn1 Mo2 111.61(3) 5_675 3_465
Mo2 Mn1 Mo2 63.85(3) . 3_465
Mo2 O3 Mo1 114.9(4) . .
Mn1 O2 Mo2 100.6(3) . .
Mn1 O2 Mo2 100.4(3) . 2_675
Mo2 O2 Mo2 98.0(2) . 2_675
Mn1 O2 Mo1 101.3(3) . .
Mo2 O2 Mo1 92.9(2) . .
Mo2 O2 Mo1 153.3(4) 2_675 .
Mo2 O1 Mn2 169.5(5) . .
O1W Mn2 O1 89.3(3) . 18_445
O1W Mn2 O1 89.3(3) . .
O1 Mn2 O1 178.6(5) 18_445 .
O1W Mn2 O2W 180.000(3) . .
O1 Mn2 O2W 90.7(3) 18_445 .
O1 Mn2 O2W 90.7(3) . .
O1W Mn2 O3W 94.1(7) . 18_445
O1 Mn2 O3W 89.2(7) 18_445 18_445
O1 Mn2 O3W 90.9(7) . 18_445
O2W Mn2 O3W 85.9(7) . 18_445
O1W Mn2 O3W 94.1(7) . .
O1 Mn2 O3W 90.9(7) 18_445 .
O1 Mn2 O3W 89.2(7) . .
O2W Mn2 O3W 85.9(7) . .
O3W Mn2 O3W 171.9(14) 18_445 .
Mo2 O6 Mo2 107.7(3) . 2_675
Mo2 O6 Mo2 107.7(3) . 3_465
Mo2 O6 Mo2 107.7(3) 2_675 3_465
O3W O3W Mn2 105.1(17) 11_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.716(8) .
Mo1 O5 1.716(8) 6
Mo1 O3 1.959(7) 6
Mo1 O3 1.959(7) .
Mo1 O2 2.229(6) .
Mo1 O2 2.229(6) 6
Mo1 Mn1 3.1984(11) .
Mo2 O1 1.724(8) .
Mo2 O4 1.725(8) .
Mo2 O3 1.868(7) .
Mo2 O6 2.080(4) .
Mo2 O2 2.223(7) .
Mo2 O2 2.228(6) 3_465
Mo2 Mn1 3.1770(9) .
Mn1 O2 1.897(7) 2_675
Mn1 O2 1.897(7) 5_675
Mn1 O2 1.897(7) 6
Mn1 O2 1.897(7) .
Mn1 O2 1.897(7) 4_465
Mn1 O2 1.897(7) 3_465
Mn1 Mo2 3.1770(9) 4_465
Mn1 Mo2 3.1770(9) 2_675
Mn1 Mo2 3.1770(9) 6
Mn1 Mo2 3.1770(9) 5_675
Mn1 Mo2 3.1770(9) 3_465
O2 Mo2 2.228(6) 2_675
O1 Mn2 2.095(8) .
Mn2 O1W 2.027(11) .
Mn2 O1 2.095(8) 18_445
Mn2 O2W 2.097(10) .
Mn2 O3W 2.25(2) 18_445
Mn2 O3W 2.25(2) .
O6 Mo2 2.080(4) 2_675
O6 Mo2 2.080(4) 3_465
O3W O3W 1.71(5) 11_565
