#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105920.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_7105920
loop_
_publ_author_name
'Bo Li'
'Xiaoying Zhang'
'Jumei Tian'
'Jingping Zhang'
_publ_section_title
;
 Two-Step Relaxation in the 3D Spin-Canted Manganese Phosphate with High
 P-O-Mn Connectivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              1737
_journal_paper_doi               10.1039/c0cc03278f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'H4 Mn7 O24 P6'
_chemical_formula_weight         958.43
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.044(9)
_cell_angle_beta                 109.627(9)
_cell_angle_gamma                101.306(8)
_cell_formula_units_Z            1
_cell_length_a                   6.6101(6)
_cell_length_b                   8.0655(8)
_cell_length_c                   9.7339(10)
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1889
_cell_measurement_theta_min      2.9462
_cell_volume                     451.78(9)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2820
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             461
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0254
_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)+(0.0234P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                1175
_reflns_number_total             1582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03278F.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        451.78(8)
_cod_database_code               7105920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.61313(10) 1.04636(8) -0.11206(7) 0.00875(15) Uani 1 1 d . . .
Mn2 Mn 1.05114(10) 1.21762(8) 0.51446(7) 0.01014(16) Uani 1 1 d . . .
Mn3 Mn 1.0000 0.5000 0.0000 0.0093(2) Uani 1 2 d S . .
Mn4 Mn 0.28485(10) 0.31741(8) 0.28321(7) 0.01050(16) Uani 1 1 d . . .
P1 P 0.58653(18) 1.26802(14) -0.37539(13) 0.0089(2) Uani 1 1 d . . .
P2 P 0.91728(17) 0.92277(14) 0.17566(12) 0.0072(2) Uani 1 1 d . . .
P3 P 0.77265(17) 0.35956(14) 0.22039(12) 0.0076(2) Uani 1 1 d . . .
O1 O 0.5082(4) 1.1148(4) -0.3210(3) 0.0129(7) Uani 1 1 d . . .
O2 O 0.7223(5) 1.2046(4) -0.4730(3) 0.0131(7) Uani 1 1 d . . .
O3 O 0.3877(4) 1.3049(4) -0.4866(3) 0.0124(6) Uani 1 1 d . . .
O4 O 0.7379(4) 1.4389(3) -0.2404(3) 0.0109(6) Uani 1 1 d . . .
O5 O 0.7036(4) 0.9645(4) 0.0904(3) 0.0097(6) Uani 1 1 d . . .
O6 O 0.9520(4) 0.9577(4) 0.3455(3) 0.0097(6) Uani 1 1 d . . .
O7 O 0.8926(5) 0.7225(4) 0.1006(3) 0.0115(6) Uani 1 1 d . . .
O8 O 1.1252(4) 1.0400(4) 0.1679(3) 0.0098(6) Uani 1 1 d . . .
O9 O 0.7777(4) 0.3147(3) 0.0582(3) 0.0099(6) Uani 1 1 d . . .
O10 O 0.7909(5) 0.5647(4) 0.2689(4) 0.0129(7) Uani 1 1 d . . .
O11 O 0.5539(4) 0.2605(3) 0.2247(3) 0.0094(6) Uani 1 1 d . . .
O12 O 0.9797(4) 0.3352(4) 0.3360(3) 0.0104(6) Uani 1 1 d . . .
H1 H 0.646(8) 1.095(7) -0.546(6) 0.038(16) Uiso 1 1 d . . .
H2 H 0.807(8) 0.601(7) 0.213(6) 0.029(18) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
O1 Mn1 O5 93.23(10) . 2_675 ?
O1 Mn1 O5 176.93(11) . . ?
O5 Mn1 O5 85.35(10) 2_675 . ?
O1 Mn1 O8 89.71(10) . 2_775 ?
O5 Mn1 O8 160.48(11) 2_675 2_775 ?
O5 Mn1 O8 90.74(10) . 2_775 ?
O1 Mn1 O9 99.54(10) . 1_565 ?
O5 Mn1 O9 92.41(10) 2_675 1_565 ?
O5 Mn1 O9 83.25(10) . 1_565 ?
O8 Mn1 O9 106.14(10) 2_775 1_565 ?
O1 Mn1 O11 97.73(10) . 2_665 ?
O5 Mn1 O11 82.25(10) 2_675 2_665 ?
O5 Mn1 O11 79.39(10) . 2_665 ?
O8 Mn1 O11 78.23(10) 2_775 2_665 ?
O9 Mn1 O11 162.18(9) 1_565 2_665 ?
O1 Mn1 Mn1 135.84(8) . 2_675 ?
O5 Mn1 Mn1 42.68(7) 2_675 2_675 ?
O5 Mn1 Mn1 42.67(7) . 2_675 ?
O8 Mn1 Mn1 130.52(7) 2_775 2_675 ?
O9 Mn1 Mn1 87.06(7) 1_565 2_675 ?
O11 Mn1 Mn1 77.47(7) 2_665 2_675 ?
O12 Mn2 O6 90.55(10) 1_565 . ?
O12 Mn2 O10 106.74(11) 1_565 2_776 ?
O6 Mn2 O10 161.23(11) . 2_776 ?
O12 Mn2 O6 165.50(11) 1_565 2_776 ?
O6 Mn2 O6 78.14(11) . 2_776 ?
O10 Mn2 O6 85.80(11) 2_776 2_776 ?
O12 Mn2 O2 92.59(10) 1_565 1_556 ?
O6 Mn2 O2 97.50(11) . 1_556 ?
O10 Mn2 O2 89.12(12) 2_776 1_556 ?
O6 Mn2 O2 80.09(10) 2_776 1_556 ?
O12 Mn2 O3 79.19(10) 1_565 1_656 ?
O6 Mn2 O3 94.99(10) . 1_656 ?
O10 Mn2 O3 81.51(11) 2_776 1_656 ?
O6 Mn2 O3 110.51(10) 2_776 1_656 ?
O2 Mn2 O3 165.11(11) 1_556 1_656 ?
O7 Mn3 O7 180.0 . 2_765 ?
O7 Mn3 O9 90.58(10) . . ?
O7 Mn3 O9 89.42(10) 2_765 . ?
O7 Mn3 O9 89.42(10) . 2_765 ?
O7 Mn3 O9 90.58(10) 2_765 2_765 ?
O9 Mn3 O9 180.00(12) . 2_765 ?
O7 Mn3 O4 87.03(10) . 2_775 ?
O7 Mn3 O4 92.97(10) 2_765 2_775 ?
O9 Mn3 O4 86.53(9) . 2_775 ?
O9 Mn3 O4 93.47(9) 2_765 2_775 ?
O7 Mn3 O4 92.97(10) . 1_545 ?
O7 Mn3 O4 87.03(10) 2_765 1_545 ?
O9 Mn3 O4 93.47(9) . 1_545 ?
O9 Mn3 O4 86.53(9) 2_765 1_545 ?
O4 Mn3 O4 180.0 2_775 1_545 ?
O8 Mn4 O4 137.87(11) 1_445 2_675 ?
O8 Mn4 O11 83.52(10) 1_445 . ?
O4 Mn4 O11 105.10(10) 2_675 . ?
O8 Mn4 O3 96.22(11) 1_445 1_546 ?
O4 Mn4 O3 121.24(11) 2_675 1_546 ?
O11 Mn4 O3 101.29(10) . 1_546 ?
O8 Mn4 O12 88.62(10) 1_445 1_455 ?
O4 Mn4 O12 82.05(10) 2_675 1_455 ?
O11 Mn4 O12 171.91(10) . 1_455 ?
O3 Mn4 O12 77.62(10) 1_546 1_455 ?
O4 P1 O1 112.14(16) . . ?
O4 P1 O3 110.55(15) . . ?
O1 P1 O3 111.78(15) . . ?
O4 P1 O2 109.27(16) . . ?
O1 P1 O2 107.25(16) . . ?
O3 P1 O2 105.55(16) . . ?
O5 P2 O6 109.13(15) . . ?
O5 P2 O8 111.01(15) . . ?
O6 P2 O8 109.54(16) . . ?
O5 P2 O7 109.73(15) . . ?
O6 P2 O7 108.92(15) . . ?
O8 P2 O7 108.48(16) . . ?
O11 P3 O12 111.75(15) . . ?
O11 P3 O9 114.85(16) . . ?
O12 P3 O9 110.34(15) . . ?
O11 P3 O10 106.59(16) . . ?
O12 P3 O10 108.31(16) . . ?
O9 P3 O10 104.48(16) . . ?
P1 O1 Mn1 137.31(17) . . ?
P1 O2 Mn2 148.27(19) . 1_554 ?
P1 O3 Mn4 136.10(17) . 1_564 ?
P1 O3 Mn2 119.54(16) . 1_454 ?
Mn4 O3 Mn2 98.35(11) 1_564 1_454 ?
P1 O4 Mn4 115.27(15) . 2_675 ?
P1 O4 Mn3 134.90(15) . 1_565 ?
Mn4 O4 Mn3 109.77(12) 2_675 1_565 ?
P2 O5 Mn1 135.37(15) . 2_675 ?
P2 O5 Mn1 129.91(15) . . ?
Mn1 O5 Mn1 94.65(10) 2_675 . ?
P2 O6 Mn2 124.92(15) . . ?
P2 O6 Mn2 133.01(16) . 2_776 ?
Mn2 O6 Mn2 101.86(11) . 2_776 ?
P2 O7 Mn3 155.02(17) . . ?
P2 O8 Mn4 127.39(16) . 1_665 ?
P2 O8 Mn1 127.44(16) . 2_775 ?
Mn4 O8 Mn1 101.79(11) 1_665 2_775 ?
P3 O9 Mn1 121.70(15) . 1_545 ?
P3 O9 Mn3 122.16(16) . . ?
Mn1 O9 Mn3 115.22(12) 1_545 . ?
P3 O10 Mn2 133.90(18) . 2_776 ?
P3 O11 Mn4 139.59(16) . . ?
P3 O11 Mn1 123.50(15) . 2_665 ?
Mn4 O11 Mn1 96.26(10) . 2_665 ?
P3 O12 Mn2 137.68(16) . 1_545 ?
P3 O12 Mn4 121.49(15) . 1_655 ?
Mn2 O12 Mn4 96.74(10) 1_545 1_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.161(3) . ?
Mn1 O5 2.161(3) 2_675 ?
Mn1 O5 2.162(3) . ?
Mn1 O8 2.166(3) 2_775 ?
Mn1 O9 2.177(3) 1_565 ?
Mn1 O11 2.312(3) 2_665 ?
Mn1 Mn1 3.1782(12) 2_675 ?
Mn2 O12 2.137(3) 1_565 ?
Mn2 O6 2.143(3) . ?
Mn2 O10 2.151(3) 2_776 ?
Mn2 O6 2.191(3) 2_776 ?
Mn2 O2 2.201(3) 1_556 ?
Mn2 O3 2.202(3) 1_656 ?
Mn3 O7 2.191(3) . ?
Mn3 O7 2.191(3) 2_765 ?
Mn3 O9 2.196(2) . ?
Mn3 O9 2.196(2) 2_765 ?
Mn3 O4 2.259(3) 2_775 ?
Mn3 O4 2.259(3) 1_545 ?
Mn4 O8 2.107(3) 1_445 ?
Mn4 O4 2.128(3) 2_675 ?
Mn4 O11 2.139(3) . ?
Mn4 O3 2.146(3) 1_546 ?
Mn4 O12 2.265(3) 1_455 ?
P1 O4 1.525(3) . ?
P1 O1 1.525(3) . ?
P1 O3 1.530(3) . ?
P1 O2 1.577(3) . ?
P2 O5 1.527(3) . ?
P2 O6 1.536(3) . ?
P2 O8 1.544(3) . ?
P2 O7 1.553(3) . ?
P3 O11 1.528(3) . ?
P3 O12 1.535(3) . ?
P3 O9 1.545(3) . ?
P3 O10 1.574(3) . ?
O2 Mn2 2.201(3) 1_554 ?
O3 Mn4 2.146(3) 1_564 ?
O3 Mn2 2.202(3) 1_454 ?
O4 Mn4 2.128(3) 2_675 ?
O4 Mn3 2.259(3) 1_565 ?
O5 Mn1 2.161(3) 2_675 ?
O6 Mn2 2.191(3) 2_776 ?
O8 Mn4 2.107(3) 1_665 ?
O8 Mn1 2.166(3) 2_775 ?
O9 Mn1 2.177(3) 1_545 ?
O10 Mn2 2.151(3) 2_776 ?
O11 Mn1 2.312(3) 2_665 ?
O12 Mn2 2.137(3) 1_545 ?
O12 Mn4 2.265(3) 1_655 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H1 O1 0.91(5) 1.72(5) 2.623(4) 177(5) 2_674
O10 H2 O7 0.70(5) 1.79(5) 2.484(4) 169(6) .
