#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:37:24 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179589 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/54/4505449.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_4505449
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                   15.822(2)
_cell_length_b                   15.822(2)
_cell_length_c                   12.482(3)
_cell_measurement_reflns_used    1381
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.39
_cell_volume                     2706.1(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0178
_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            8169
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_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    4.496
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.338
_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    3.368
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.771
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.339
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(13)
_refine_ls_extinction_coef       0.00056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0489
_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)+(0.0950P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1341
_reflns_number_total             1381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg2004936_si_002.cif
_cod_data_source_block           4a
_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_sg_symbol_H-M      R32
_cod_database_code               4505449
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 1.0000 0.20204(7) 1.0000 0.0196(3) Uani 1 2 d S
Mo2 Mo 0.85958(6) -0.05529(6) 0.79886(7) 0.0201(3) Uani 1 1 d .
Mn1 Mn 1.0000 0.0000 1.0000 0.0140(7) Uani 1 6 d S
O4 O 0.9407(6) 0.2375(6) 0.9116(7) 0.0288(17) Uani 1 1 d .
O3 O 0.9577(5) 0.0666(5) 0.9076(6) 0.0176(12) Uani 1 1 d .
O2 O 1.1127(6) 0.2272(5) 0.9126(6) 0.0218(15) Uani 1 1 d .
O1 O 0.8177(7) -0.1515(6) 0.7101(7) 0.0352(19) Uani 1 1 d .
Mn2 Mn 0.7568(3) 0.0901(3) 0.6667 0.0814(14) Uani 1 2 d S
O5 O 1.0000 0.0000 0.7385(10) 0.023(3) Uani 1 3 d S
O6 O 0.8221(6) 0.0210(6) 0.7440(7) 0.0289(16) Uani 1 1 d .
O3W O 0.8889(6) 0.2223(6) 0.6667 0.0155(17) Uiso 1 2 d S
O2W O 0.6281(6) -0.0386(6) 0.6667 0.029(3) Uani 1 2 d S
OW1 O 1.0000 0.0000 0.5000 0.14(2) Uani 1 6 d S
O1W O 0.803(2) 0.063(2) 0.507(2) 0.063(6) Uani 0.50 1 d PU
OW2 O 0.8570(10) 0.3333 0.8333 0.050(3) Uani 1 2 d S
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
O4 Mo1 O4 106.1(6) 6_767 .
O4 Mo1 O2 99.6(3) 6_767 6_767
O4 Mo1 O2 97.9(4) . 6_767
O4 Mo1 O2 97.9(4) 6_767 .
O4 Mo1 O2 99.6(3) . .
O2 Mo1 O2 150.8(4) 6_767 .
O4 Mo1 O3 161.2(3) 6_767 .
O4 Mo1 O3 91.8(4) . .
O2 Mo1 O3 83.0(3) 6_767 .
O2 Mo1 O3 73.2(3) . .
O4 Mo1 O3 91.8(4) 6_767 6_767
O4 Mo1 O3 161.2(3) . 6_767
O2 Mo1 O3 73.2(3) 6_767 6_767
O2 Mo1 O3 83.0(3) . 6_767
O3 Mo1 O3 71.0(4) . 6_767
O4 Mo1 Mn1 126.9(3) 6_767 .
O4 Mo1 Mn1 126.9(3) . .
O2 Mo1 Mn1 75.4(2) 6_767 .
O2 Mo1 Mn1 75.4(2) . .
O3 Mo1 Mn1 35.51(19) . .
O3 Mo1 Mn1 35.51(19) 6_767 .
O6 Mo2 O1 104.3(4) . .
O6 Mo2 O2 103.2(4) . 2_645
O1 Mo2 O2 100.6(4) . 2_645
O6 Mo2 O5 103.3(3) . .
O1 Mo2 O5 89.8(4) . .
O2 Mo2 O5 148.1(4) 2_645 .
O6 Mo2 O3 159.9(3) . 2_645
O1 Mo2 O3 95.7(4) . 2_645
O2 Mo2 O3 74.8(3) 2_645 2_645
O5 Mo2 O3 74.1(3) . 2_645
O6 Mo2 O3 88.3(3) . .
O1 Mo2 O3 161.4(4) . .
O2 Mo2 O3 89.4(3) 2_645 .
O5 Mo2 O3 73.9(3) . .
O3 Mo2 O3 71.7(4) 2_645 .
O6 Mo2 Mn1 123.9(3) . .
O1 Mo2 Mn1 131.2(3) . .
O2 Mo2 Mn1 77.0(2) 2_645 .
O5 Mo2 Mn1 73.6(3) . .
O3 Mo2 Mn1 35.97(19) 2_645 .
O3 Mo2 Mn1 36.03(19) . .
O3 Mn1 O3 168.4(4) 6_767 2_645
O3 Mn1 O3 86.8(3) 6_767 5_557
O3 Mn1 O3 85.8(4) 2_645 5_557
O3 Mn1 O3 85.8(4) 6_767 .
O3 Mn1 O3 86.8(3) 2_645 .
O3 Mn1 O3 101.7(4) 5_557 .
O3 Mn1 O3 86.8(3) 6_767 4_647
O3 Mn1 O3 101.7(4) 2_645 4_647
O3 Mn1 O3 86.8(3) 5_557 4_647
O3 Mn1 O3 168.4(4) . 4_647
O3 Mn1 O3 101.7(4) 6_767 3_765
O3 Mn1 O3 86.8(3) 2_645 3_765
O3 Mn1 O3 168.4(4) 5_557 3_765
O3 Mn1 O3 86.8(3) . 3_765
O3 Mn1 O3 85.8(4) 4_647 3_765
O3 Mn1 Mo2 127.8(2) 6_767 .
O3 Mn1 Mo2 43.4(2) 2_645 .
O3 Mn1 Mo2 90.7(2) 5_557 .
O3 Mn1 Mo2 43.8(2) . .
O3 Mn1 Mo2 145.1(2) 4_647 .
O3 Mn1 Mo2 90.2(2) 3_765 .
O3 Mn1 Mo2 43.8(2) 6_767 6_767
O3 Mn1 Mo2 145.1(2) 2_645 6_767
O3 Mn1 Mo2 90.2(2) 5_557 6_767
O3 Mn1 Mo2 127.8(2) . 6_767
O3 Mn1 Mo2 43.4(2) 4_647 6_767
O3 Mn1 Mo2 90.7(2) 3_765 6_767
Mo2 Mn1 Mo2 171.46(3) . 6_767
O3 Mn1 Mo2 43.4(2) 6_767 5_557
O3 Mn1 Mo2 127.8(2) 2_645 5_557
O3 Mn1 Mo2 43.8(2) 5_557 5_557
O3 Mn1 Mo2 90.7(2) . 5_557
O3 Mn1 Mo2 90.2(2) 4_647 5_557
O3 Mn1 Mo2 145.1(2) 3_765 5_557
Mo2 Mn1 Mo2 111.54(3) . 5_557
Mo2 Mn1 Mo2 63.91(3) 6_767 5_557
O3 Mn1 Mo2 90.7(2) 6_767 3_765
O3 Mn1 Mo2 90.2(2) 2_645 3_765
O3 Mn1 Mo2 145.1(2) 5_557 3_765
O3 Mn1 Mo2 43.4(2) . 3_765
O3 Mn1 Mo2 127.8(2) 4_647 3_765
O3 Mn1 Mo2 43.8(2) 3_765 3_765
Mo2 Mn1 Mo2 63.91(3) . 3_765
Mo2 Mn1 Mo2 111.54(3) 6_767 3_765
Mo2 Mn1 Mo2 121.57(3) 5_557 3_765
O3 Mn1 Mo2 145.1(2) 6_767 2_645
O3 Mn1 Mo2 43.8(2) 2_645 2_645
O3 Mn1 Mo2 127.8(2) 5_557 2_645
O3 Mn1 Mo2 90.2(2) . 2_645
O3 Mn1 Mo2 90.7(2) 4_647 2_645
O3 Mn1 Mo2 43.4(2) 3_765 2_645
Mo2 Mn1 Mo2 63.91(3) . 2_645
Mo2 Mn1 Mo2 121.57(3) 6_767 2_645
Mo2 Mn1 Mo2 171.46(3) 5_557 2_645
Mo2 Mn1 Mo2 63.91(3) 3_765 2_645
O3 Mn1 Mo2 90.2(2) 6_767 4_647
O3 Mn1 Mo2 90.7(2) 2_645 4_647
O3 Mn1 Mo2 43.4(2) 5_557 4_647
O3 Mn1 Mo2 145.1(2) . 4_647
O3 Mn1 Mo2 43.8(2) 4_647 4_647
O3 Mn1 Mo2 127.8(2) 3_765 4_647
Mo2 Mn1 Mo2 121.57(3) . 4_647
Mo2 Mn1 Mo2 63.91(3) 6_767 4_647
Mo2 Mn1 Mo2 63.91(3) 5_557 4_647
Mo2 Mn1 Mo2 171.46(3) 3_765 4_647
Mo2 Mn1 Mo2 111.54(3) 2_645 4_647
Mn1 O3 Mo2 100.6(3) . 3_765
Mn1 O3 Mo2 100.2(3) . .
Mo2 O3 Mo2 98.0(3) 3_765 .
Mn1 O3 Mo1 101.6(3) . .
Mo2 O3 Mo1 93.1(2) 3_765 .
Mo2 O3 Mo1 153.3(4) . .
Mo2 O2 Mo1 114.9(4) 3_765 .
O2W Mn2 O6 89.2(3) . .
O2W Mn2 O6 89.2(3) . 10_546
O6 Mn2 O6 178.4(5) . 10_546
O2W Mn2 O1W 94.0(7) . .
O6 Mn2 O1W 90.9(7) . .
O6 Mn2 O1W 89.2(7) 10_546 .
O2W Mn2 O1W 94.0(7) . 10_546
O6 Mn2 O1W 89.2(7) . 10_546
O6 Mn2 O1W 90.9(7) 10_546 10_546
O1W Mn2 O1W 172.1(15) . 10_546
O2W Mn2 O3W 180.0(8) . .
O6 Mn2 O3W 90.8(3) . .
O6 Mn2 O3W 90.8(3) 10_546 .
O1W Mn2 O3W 86.0(7) . .
O1W Mn2 O3W 86.0(7) 10_546 .
Mo2 O5 Mo2 107.6(3) 3_765 .
Mo2 O5 Mo2 107.6(3) 3_765 2_645
Mo2 O5 Mo2 107.6(3) . 2_645
Mo2 O6 Mn2 169.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O4 1.714(8) 6_767
Mo1 O4 1.714(8) .
Mo1 O2 1.953(8) 6_767
Mo1 O2 1.953(8) .
Mo1 O3 2.222(7) .
Mo1 O3 2.222(7) 6_767
Mo1 Mn1 3.1967(11) .
Mo2 O6 1.729(8) .
Mo2 O1 1.726(8) .
Mo2 O2 1.869(7) 2_645
Mo2 O5 2.080(5) .
Mo2 O3 2.218(7) 2_645
Mo2 O3 2.231(7) .
Mo2 Mn1 3.1720(9) .
Mn1 O3 1.895(7) 6_767
Mn1 O3 1.895(7) 2_645
Mn1 O3 1.895(7) 5_557
Mn1 O3 1.895(7) .
Mn1 O3 1.895(7) 4_647
Mn1 O3 1.895(7) 3_765
Mn1 Mo2 3.1720(9) 6_767
Mn1 Mo2 3.1720(9) 5_557
Mn1 Mo2 3.1720(9) 3_765
Mn1 Mo2 3.1720(9) 2_645
Mn1 Mo2 3.1720(9) 4_647
O3 Mo2 2.218(7) 3_765
O2 Mo2 1.869(7) 3_765
Mn2 O2W 2.036(11) .
Mn2 O6 2.081(8) .
Mn2 O6 2.081(8) 10_546
Mn2 O1W 2.24(3) .
Mn2 O1W 2.24(3) 10_546
Mn2 O3W 2.091(10) .
O5 Mo2 2.080(5) 3_765
O5 Mo2 2.080(5) 2_645
