#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:09:54 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102477.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_7102477
loop_
_publ_author_name
'Wang, Zheming'
'Zhang, Bin'
'Fujiwara, Hideki'
'Kobayashi, Hayao'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Mn3(HCOO)6: a 3D porous magnet of diamond framework with nodes of
 Mn-centered MnMn4 tetrahedron and guest-modulated ordering
 temperature.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              416
_journal_page_last               417
_journal_paper_doi               10.1039/b314221c
_journal_year                    2004
_chemical_formula_moiety         '[Mn3(HCOO)5(CH3COO)](CH3COOH)'
_chemical_formula_sum            'C9 H12 Mn3 O14'
_chemical_formula_weight         509.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   'not included'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.408(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.688(2)
_cell_length_b                   10.2438(17)
_cell_length_c                   18.753(4)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.2130
_cell_volume                     1783.6(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD (AFC7)'
_diffrn_measurement_method       CCD
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29575
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_diffrn_source_current           100.0000
_diffrn_source_power             '5.4 kW'
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'slightly pink'
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0026(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    'not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0532
_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)+(0.0800P)²+1.8807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                2952
_reflns_number_total             4062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314221c.txt
_cod_data_source_block           3
_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 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7102477
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags
Mn1 Mn 0.37545(7) 0.08643(6) 0.12980(4) 0.0149(2) Uani 1 1 d .
Mn2 Mn 0.57461(7) -0.10038(6) 0.31488(4) 0.0152(2) Uani 1 1 d .
Mn3 Mn 0.5000 0.0000 0.0000 0.0282(3) Uani 1 2 d S
Mn4 Mn 0.0000 0.0000 0.0000 0.0177(3) Uani 1 2 d S
O1 O 0.4432(3) 0.2082(3) 0.24617(19) 0.0163(7) Uani 1 1 d .
O2 O 0.5590(4) 0.0774(3) 0.3662(2) 0.0233(7) Uani 1 1 d .
O3 O 0.5900(3) -0.0017(3) 0.2187(2) 0.0166(7) Uani 1 1 d .
O4 O 0.6772(4) 0.0015(4) 0.1416(2) 0.0384(10) Uani 1 1 d .
O5 O 0.4568(4) 0.2628(3) 0.1082(2) 0.0206(7) Uani 1 1 d .
O6 O 0.4785(5) 0.2064(4) 0.0023(3) 0.0428(11) Uani 1 1 d .
O7 O 0.3452(3) -0.0713(3) 0.1980(2) 0.0177(7) Uani 1 1 d .
O8 O 0.1101(4) -0.0988(4) 0.1274(2) 0.0328(9) Uani 1 1 d .
O9 O 0.3365(4) -0.0280(3) 0.0217(2) 0.0245(8) Uani 1 1 d .
O10 O 0.1188(4) -0.1032(4) -0.0334(2) 0.0306(9) Uani 1 1 d .
O11 O 0.1577(3) 0.1614(3) 0.0578(2) 0.0207(7) Uani 1 1 d .
O12 O 0.2019(4) 0.3739(3) 0.0908(2) 0.0307(8) Uani 1 1 d .
C1 C 0.5075(5) 0.1851(4) 0.3289(3) 0.0214(10) Uani 1 1 d .
C2 C 0.6924(6) -0.0092(5) 0.2121(3) 0.0262(11) Uani 1 1 d .
C21 C 0.831(4) -0.015(4) 0.284(2) 0.100(16) Uani 0.30(2) 1 d P
C3 C 0.4818(8) 0.2856(6) 0.0522(4) 0.0487(18) Uani 1 1 d .
C31 C 0.569(2) 0.4005(14) 0.0624(12) 0.052(6) Uani 0.42(2) 1 d P
C4 C 0.2387(5) -0.1190(5) 0.1904(3) 0.0282(11) Uani 1 1 d .
C5 C 0.2252(6) -0.0997(5) -0.0322(4) 0.0303(12) Uani 1 1 d .
C6 C 0.1197(6) 0.2801(5) 0.0504(3) 0.0282(11) Uani 1 1 d .
C61 C -0.024(3) 0.330(3) -0.009(2) 0.080(13) Uani 0.29(2) 1 d P
O13 O 0.0815(10) -0.2137(11) 0.2818(5) 0.167(5) Uani 1 1 d .
O14 O -0.0861(8) -0.2385(8) 0.1343(4) 0.102(2) Uani 1 1 d .
C7 C -0.0416(13) -0.2569(11) 0.2142(8) 0.091(3) Uani 1 1 d .
C8 C -0.1418(10) -0.3386(11) 0.2207(7) 0.104(4) 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'
O O 0.0106 0.0060 '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
O9 Mn1 O11 96.32(12) . .
O9 Mn1 O5 98.24(12) . .
O11 Mn1 O5 93.98(12) . .
O9 Mn1 O3 88.93(12) . .
O11 Mn1 O3 170.39(11) . .
O5 Mn1 O3 93.22(12) . .
O9 Mn1 O1 172.74(12) . .
O11 Mn1 O1 89.78(12) . .
O5 Mn1 O1 77.35(11) . .
O3 Mn1 O1 85.59(11) . .
O9 Mn1 O7 97.47(12) . .
O11 Mn1 O7 94.57(11) . .
O5 Mn1 O7 161.15(11) . .
O3 Mn1 O7 76.72(11) . .
O1 Mn1 O7 85.92(11) . .
O12 Mn2 O2 97.57(14) 2_645 .
O12 Mn2 O3 94.02(13) 2_645 .
O2 Mn2 O3 92.93(12) . .
O12 Mn2 O5 89.15(14) 2_645 2_645
O2 Mn2 O5 98.92(12) . 2_645
O3 Mn2 O5 167.22(12) . 2_645
O12 Mn2 O1 90.13(13) 2_645 2_645
O2 Mn2 O1 171.24(13) . 2_645
O3 Mn2 O1 90.68(11) . 2_645
O5 Mn2 O1 76.93(11) 2_645 2_645
O12 Mn2 O7 170.24(13) 2_645 .
O2 Mn2 O7 87.02(12) . .
O3 Mn2 O7 77.09(11) . .
O5 Mn2 O7 98.68(12) 2_645 .
O1 Mn2 O7 86.01(12) 2_645 .
O6 Mn3 O6 180.0(3) 3_655 .
O6 Mn3 O4 90.26(16) 3_655 3_655
O6 Mn3 O4 89.74(16) . 3_655
O6 Mn3 O4 89.74(16) 3_655 .
O6 Mn3 O4 90.26(16) . .
O4 Mn3 O4 180.0(3) 3_655 .
O6 Mn3 O9 89.96(14) 3_655 3_655
O6 Mn3 O9 90.04(14) . 3_655
O4 Mn3 O9 93.72(12) 3_655 3_655
O4 Mn3 O9 86.28(12) . 3_655
O6 Mn3 O9 90.04(14) 3_655 .
O6 Mn3 O9 89.96(14) . .
O4 Mn3 O9 86.28(12) 3_655 .
O4 Mn3 O9 93.72(12) . .
O9 Mn3 O9 180.00(14) 3_655 .
O10 Mn4 O10 180.0(2) . 3
O10 Mn4 O8 87.93(14) . 3
O10 Mn4 O8 92.07(14) 3 3
O10 Mn4 O8 92.07(14) . .
O10 Mn4 O8 87.93(14) 3 .
O8 Mn4 O8 180.0(2) 3 .
O10 Mn4 O11 89.02(12) . 3
O10 Mn4 O11 90.98(12) 3 3
O8 Mn4 O11 92.85(13) 3 3
O8 Mn4 O11 87.15(13) . 3
O10 Mn4 O11 90.98(12) . .
O10 Mn4 O11 89.02(12) 3 .
O8 Mn4 O11 87.15(13) 3 .
O8 Mn4 O11 92.85(13) . .
O11 Mn4 O11 180.00(11) 3 .
C1 O1 Mn1 134.1(3) . .
C1 O1 Mn2 126.6(3) . 2_655
Mn1 O1 Mn2 97.17(11) . 2_655
C1 O2 Mn2 130.5(3) . .
C2 O3 Mn2 127.4(3) . .
C2 O3 Mn1 131.1(3) . .
Mn2 O3 Mn1 100.97(12) . .
C2 O4 Mn3 136.7(4) . .
C3 O5 Mn1 130.4(3) . .
C3 O5 Mn2 129.7(3) . 2_655
Mn1 O5 Mn2 98.09(11) . 2_655
C3 O6 Mn3 136.5(4) . .
C4 O7 Mn1 135.1(3) . .
C4 O7 Mn2 125.1(3) . .
Mn1 O7 Mn2 98.47(12) . .
C4 O8 Mn4 134.0(3) . .
C5 O9 Mn1 126.1(3) . .
C5 O9 Mn3 120.4(3) . .
Mn1 O9 Mn3 113.28(14) . .
C5 O10 Mn4 144.7(3) . .
C6 O11 Mn1 127.2(3) . .
C6 O11 Mn4 122.0(3) . .
Mn1 O11 Mn4 110.72(14) . .
C6 O12 Mn2 135.9(3) . 2_655
O2 C1 O1 125.1(4) . .
O4 C2 O3 124.6(5) . .
O4 C2 C21 112.7(12) . .
O3 C2 C21 122.4(12) . .
O6 C3 O5 126.5(5) . .
O6 C3 C31 109.0(7) . .
O5 C3 C31 121.3(7) . .
O8 C4 O7 125.7(5) . .
O10 C5 O9 124.0(4) . .
O12 C6 O11 125.8(5) . .
O12 C6 C61 108.0(11) . .
O11 C6 C61 126.1(11) . .
O14 C7 O13 121.6(9) . .
O14 C7 C8 113.4(11) . .
O13 C7 C8 124.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O9 2.138(3) .
Mn1 O11 2.171(3) .
Mn1 O5 2.190(3) .
Mn1 O3 2.192(3) .
Mn1 O1 2.201(3) .
Mn1 O7 2.218(3) .
Mn2 O12 2.099(3) 2_645
Mn2 O2 2.120(3) .
Mn2 O3 2.168(3) .
Mn2 O5 2.196(3) 2_645
Mn2 O1 2.216(3) 2_645
Mn2 O7 2.223(3) .
Mn3 O6 2.133(5) 3_655
Mn3 O6 2.133(5) .
Mn3 O4 2.159(4) 3_655
Mn3 O4 2.159(4) .
Mn3 O9 2.201(3) 3_655
Mn3 O9 2.201(3) .
Mn4 O10 2.120(3) .
Mn4 O10 2.120(3) 3
Mn4 O8 2.157(3) 3
Mn4 O8 2.157(3) .
Mn4 O11 2.209(3) 3
Mn4 O11 2.209(3) .
O1 C1 1.270(5) .
O1 Mn2 2.216(3) 2_655
O2 C1 1.248(5) .
O3 C2 1.278(6) .
O4 C2 1.227(6) .
O5 C3 1.272(6) .
O5 Mn2 2.196(3) 2_655
O6 C3 1.221(7) .
O7 C4 1.263(6) .
O8 C4 1.241(6) .
O9 C5 1.287(6) .
O10 C5 1.231(6) .
O11 C6 1.273(6) .
O12 C6 1.239(6) .
O12 Mn2 2.099(3) 2_655
C2 C21 1.34(4) .
C3 C31 1.489(15) .
C6 C61 1.43(3) .
O13 C7 1.287(13) .
O14 C7 1.267(11) .
C7 C8 1.503(13) .
