#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:13:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179682 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000436.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_7000436
loop_
_publ_author_name
'Wang, Mei'
'Ma, Chengbing'
'Wen, Huimin'
'Chen, Changneng'
_publ_section_title
;
 Synthesis and characterization of a series of manganese phosphonate
 complexes with various valences and nuclearity
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              994
_journal_page_last               1003
_journal_paper_doi               10.1039/b814794a
_journal_year                    2009
_chemical_formula_sum            'C40 H116 Mn15 N0 O78 P4'
_chemical_formula_weight         2793.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_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            2
_cell_length_a                   16.702(6)
_cell_length_b                   16.702(6)
_cell_length_c                   21.008(11)
_cell_measurement_reflns_used    12324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.44
_cell_volume                     5075(4)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35852
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  .8362
_exptl_absorpt_correction_T_min  .6771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2830
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1002P)²+19.3208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                3635
_reflns_number_total             3813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814794a.txt
_cod_data_source_block           compound-2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7000436
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0756
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.09573(3) 0.19145(6) 0.7500 0.0202(3) Uani 1 2 d S . .
Mn2 Mn -0.09467(4) 0.13558(4) 0.68470(3) 0.0201(2) Uani 1 1 d . . .
Mn3 Mn -0.31190(5) 0.05367(5) 0.70744(4) 0.0250(3) Uani 1 1 d . . .
P1 P 0.0000 0.0000 0.65811(9) 0.0195(4) Uani 1 3 d S . .
P2 P -0.6667 -0.3333 0.6109(9) 0.336(14) Uani 1 3 d S . .
C1 C 0.0000 0.0000 0.5731(4) 0.0248(15) Uani 1 3 d S . .
H1A H -0.0443 0.0038 0.5601 0.037 Uiso 0.33 1 calc PR . .
C2 C 0.1131(4) 0.3974(4) 0.6061(3) 0.0409(13) Uani 1 1 d . . .
H2A H 0.1772 0.4378 0.6159 0.061 Uiso 1 1 calc R . .
H2B H 0.0784 0.4270 0.6173 0.061 Uiso 1 1 calc R . .
H2C H 0.1064 0.3838 0.5614 0.061 Uiso 1 1 calc R . .
C3 C 0.0774(3) 0.3089(3) 0.6434(2) 0.0250(9) Uani 1 1 d . . .
C4 C -0.2416(4) -0.0363(4) 0.5244(3) 0.0369(12) Uani 1 1 d . . .
H4A H -0.3047 -0.0648 0.5104 0.055 Uiso 1 1 calc R . .
H4B H -0.2256 -0.0832 0.5325 0.055 Uiso 1 1 calc R . .
H4C H -0.2018 0.0049 0.4920 0.055 Uiso 1 1 calc R . .
C5 C -0.2302(3) 0.0174(3) 0.5848(2) 0.0254(9) Uani 1 1 d . . .
C6 C -0.2080(7) 0.2965(6) 0.6120(4) 0.073(3) Uani 1 1 d . . .
H6A H -0.2542 0.2401 0.5926 0.110 Uiso 1 1 calc R . .
H6B H -0.1580 0.3295 0.5827 0.110 Uiso 1 1 calc R . .
H6C H -0.2347 0.3339 0.6229 0.110 Uiso 1 1 calc R . .
C7 C -0.1718(4) 0.2740(3) 0.6720(3) 0.0355(12) Uani 1 1 d . . .
C8 C -0.6667 -0.3333 0.5395(9) 0.122(9) Uani 1 3 d S . .
H8A H -0.6742 -0.2913 0.5265 0.183 Uiso 0.33 1 calc PR . .
O1 O -0.0409(2) 0.1898(2) 0.76446(15) 0.0216(6) Uani 1 1 d . . .
O2 O 0.0073(2) 0.0908(2) 0.68119(15) 0.0212(6) Uani 1 1 d . . .
O3 O -0.0084(2) 0.2499(2) 0.63643(15) 0.0254(7) Uani 1 1 d . . .
O4 O 0.1321(2) 0.2983(2) 0.67927(17) 0.0267(7) Uani 1 1 d . . .
O5 O -0.3007(2) 0.0070(2) 0.61290(17) 0.0301(7) Uani 1 1 d . . .
O6 O -0.1467(2) 0.0705(2) 0.60345(16) 0.0255(7) Uani 1 1 d . . .
O7 O -0.1127(2) 0.3384(2) 0.70731(18) 0.0311(7) Uani 1 1 d . . .
O8 O -0.1946(2) 0.1904(2) 0.67883(16) 0.0259(7) Uani 1 1 d . . .
O9 O -0.4063(2) -0.0913(2) 0.72586(19) 0.0344(8) Uani 1 1 d . . .
H9A H -0.4586 -0.0997 0.7314 0.052 Uiso 1 1 calc R . .
H9B H -0.3867 -0.1260 0.7111 0.08(3) Uiso 1 1 d R . .
O10 O -0.4235(3) 0.0662(3) 0.6643(2) 0.0398(9) Uani 1 1 d . . .
H10A H -0.4483 0.0819 0.6914 0.060 Uiso 1 1 calc R . .
H10B H -0.4617 0.0303 0.6374 0.14(5) Uiso 1 1 d R . .
O11 O -0.6032(6) -0.2576(10) 0.6413(4) 0.142(4) Uani 1 1 d . . .
O12 O -0.5940(2) -0.1880(5) 0.7500 0.0522(15) Uiso 1 2 d S . .
O13 O -0.4660(12) 0.0295(12) 0.5345(8) 0.105(5) Uiso 0.50 1 d P . .
O14 O -0.4826(6) -0.1026(9) 0.5700(4) 0.188(7) 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'
N N 0.0061 0.0033 '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
O2 Mn1 O2 94.70(17) 5_556 . ?
O2 Mn1 O4 89.00(12) 5_556 5_556 ?
O2 Mn1 O4 170.26(11) . 5_556 ?
O2 Mn1 O4 170.26(12) 5_556 . ?
O2 Mn1 O4 89.00(12) . . ?
O4 Mn1 O4 88.80(19) 5_556 . ?
O2 Mn1 O1 77.78(11) 5_556 5_556 ?
O2 Mn1 O1 101.38(11) . 5_556 ?
O4 Mn1 O1 88.21(12) 5_556 5_556 ?
O4 Mn1 O1 92.66(12) . 5_556 ?
O2 Mn1 O1 101.38(11) 5_556 . ?
O2 Mn1 O1 77.78(11) . . ?
O4 Mn1 O1 92.66(12) 5_556 . ?
O4 Mn1 O1 88.21(12) . . ?
O1 Mn1 O1 178.79(16) 5_556 . ?
O2 Mn1 Mn2 43.68(8) 5_556 5_556 ?
O2 Mn1 Mn2 112.03(9) . 5_556 ?
O4 Mn1 Mn2 76.74(9) 5_556 5_556 ?
O4 Mn1 Mn2 126.61(9) . 5_556 ?
O1 Mn1 Mn2 36.90(8) 5_556 5_556 ?
O1 Mn1 Mn2 142.58(8) . 5_556 ?
O2 Mn1 Mn2 112.03(9) 5_556 . ?
O2 Mn1 Mn2 43.68(8) . . ?
O4 Mn1 Mn2 126.61(9) 5_556 . ?
O4 Mn1 Mn2 76.75(9) . . ?
O1 Mn1 Mn2 142.58(8) 5_556 . ?
O1 Mn1 Mn2 36.90(8) . . ?
Mn2 Mn1 Mn2 150.23(4) 5_556 . ?
O1 Mn2 O1 84.30(14) . 4_556 ?
O1 Mn2 O6 174.49(14) . . ?
O1 Mn2 O6 94.17(14) 4_556 . ?
O1 Mn2 O3 92.81(14) . . ?
O1 Mn2 O3 167.75(13) 4_556 . ?
O6 Mn2 O3 89.77(14) . . ?
O1 Mn2 O2 85.95(12) . . ?
O1 Mn2 O2 101.81(12) 4_556 . ?
O6 Mn2 O2 89.19(13) . . ?
O3 Mn2 O2 89.82(13) . . ?
O1 Mn2 O8 97.05(13) . . ?
O1 Mn2 O8 83.65(12) 4_556 . ?
O6 Mn2 O8 88.03(13) . . ?
O3 Mn2 O8 84.90(13) . . ?
O2 Mn2 O8 174.05(12) . . ?
O1 Mn2 Mn2 42.26(10) . 4_556 ?
O1 Mn2 Mn2 42.04(9) 4_556 4_556 ?
O6 Mn2 Mn2 135.93(11) . 4_556 ?
O3 Mn2 Mn2 133.98(10) . 4_556 ?
O2 Mn2 Mn2 94.93(8) . 4_556 ?
O8 Mn2 Mn2 90.72(9) . 4_556 ?
O1 Mn2 Mn1 46.25(9) . . ?
O1 Mn2 Mn1 107.49(10) 4_556 . ?
O6 Mn2 Mn1 129.85(10) . . ?
O3 Mn2 Mn1 78.42(10) . . ?
O2 Mn2 Mn1 42.96(8) . . ?
O8 Mn2 Mn1 137.81(9) . . ?
Mn2 Mn2 Mn1 74.62(3) 4_556 . ?
O1 Mn2 Mn3 103.62(9) . . ?
O1 Mn2 Mn3 43.04(9) 4_556 . ?
O6 Mn2 Mn3 78.57(10) . . ?
O3 Mn2 Mn3 127.12(10) . . ?
O2 Mn2 Mn3 140.41(8) . . ?
O8 Mn2 Mn3 43.83(8) . . ?
Mn2 Mn2 Mn3 70.58(2) 4_556 . ?
Mn1 Mn2 Mn3 145.20(3) . . ?
O9 Mn3 O5 84.70(15) . . ?
O9 Mn3 O10 90.12(15) . . ?
O5 Mn3 O10 83.39(14) . . ?
O9 Mn3 O7 99.16(14) . 4_556 ?
O5 Mn3 O7 168.29(13) . 4_556 ?
O10 Mn3 O7 85.54(14) . 4_556 ?
O9 Mn3 O8 166.66(13) . . ?
O5 Mn3 O8 86.09(13) . . ?
O10 Mn3 O8 98.39(15) . . ?
O7 Mn3 O8 91.78(13) 4_556 . ?
O9 Mn3 O1 92.03(13) . 4_556 ?
O5 Mn3 O1 87.79(12) . 4_556 ?
O10 Mn3 O1 170.69(14) . 4_556 ?
O7 Mn3 O1 103.05(13) 4_556 4_556 ?
O8 Mn3 O1 77.98(11) . 4_556 ?
O9 Mn3 Mn2 122.66(10) . . ?
O5 Mn3 Mn2 74.67(9) . . ?
O10 Mn3 Mn2 137.53(12) . . ?
O7 Mn3 Mn2 111.64(9) 4_556 . ?
O8 Mn3 Mn2 45.10(8) . . ?
O1 Mn3 Mn2 35.74(8) 4_556 . ?
O2 P1 O2 110.55(13) 3 . ?
O2 P1 O2 110.55(13) 3 2 ?
O2 P1 O2 110.55(13) . 2 ?
O2 P1 C1 108.37(14) 3 . ?
O2 P1 C1 108.37(14) . . ?
O2 P1 C1 108.37(14) 2 . ?
O11 P2 O11 99.1(12) 2_455 . ?
O11 P2 O11 99.1(12) 2_455 3_445 ?
O11 P2 O11 99.1(12) . 3_445 ?
O11 P2 C8 118.5(9) 2_455 . ?
O11 P2 C8 118.5(9) . . ?
O11 P2 C8 118.5(9) 3_445 . ?
P1 C1 H1A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O4 C3 O3 124.8(4) . . ?
O4 C3 C2 119.2(4) . . ?
O3 C3 C2 116.0(4) . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 O6 125.1(4) . . ?
O5 C5 C4 118.9(4) . . ?
O6 C5 C4 115.9(4) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C7 O7 123.2(5) . . ?
O8 C7 C6 115.5(5) . . ?
O7 C7 C6 120.7(5) . . ?
P2 C8 H8A 109.5 . . ?
Mn2 O1 Mn2 95.70(14) . 4_556 ?
Mn2 O1 Mn3 115.45(15) . 4_556 ?
Mn2 O1 Mn3 101.22(13) 4_556 4_556 ?
Mn2 O1 Mn1 96.84(13) . . ?
Mn2 O1 Mn1 119.31(15) 4_556 . ?
Mn3 O1 Mn1 125.00(14) 4_556 . ?
P1 O2 Mn1 131.92(18) . . ?
P1 O2 Mn2 131.25(18) . . ?
Mn1 O2 Mn2 93.36(12) . . ?
C3 O3 Mn2 132.3(3) . . ?
C3 O4 Mn1 126.9(3) . . ?
C5 O5 Mn3 128.7(3) . . ?
C5 O6 Mn2 132.1(3) . . ?
C7 O7 Mn3 122.9(3) . 4_556 ?
C7 O8 Mn3 142.5(3) . . ?
C7 O8 Mn2 125.2(3) . . ?
Mn3 O8 Mn2 91.07(12) . . ?
Mn3 O9 H9A 109.5 . . ?
Mn3 O9 H9B 112.4 . . ?
H9A O9 H9B 132.4 . . ?
Mn3 O10 H10A 109.5 . . ?
Mn3 O10 H10B 126.5 . . ?
H10A O10 H10B 111.9 . . ?
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 O2 2.148(3) 5_556 ?
Mn1 O2 2.148(3) . ?
Mn1 O4 2.162(3) 5_556 ?
Mn1 O4 2.162(3) . ?
Mn1 O1 2.289(3) 5_556 ?
Mn1 O1 2.289(3) . ?
Mn1 Mn2 3.1460(12) 5_556 ?
Mn1 Mn2 3.1460(12) . ?
Mn2 O1 1.903(3) . ?
Mn2 O1 1.911(3) 4_556 ?
Mn2 O6 1.977(3) . ?
Mn2 O3 2.000(3) . ?
Mn2 O2 2.176(3) . ?
Mn2 O8 2.274(3) . ?
Mn2 Mn2 2.8273(19) 4_556 ?
Mn2 Mn3 3.2092(14) . ?
Mn3 O9 2.164(4) . ?
Mn3 O5 2.175(4) . ?
Mn3 O10 2.176(4) . ?
Mn3 O7 2.193(4) 4_556 ?
Mn3 O8 2.223(3) . ?
Mn3 O1 2.233(3) 4_556 ?
P1 O2 1.539(3) 3 ?
P1 O2 1.539(3) . ?
P1 O2 1.539(3) 2 ?
P1 C1 1.786(9) . ?
P2 O11 1.339(11) 2_455 ?
P2 O11 1.339(11) . ?
P2 O11 1.339(11) 3_445 ?
P2 C8 1.50(3) . ?
C1 H1A 0.8200 . ?
C2 C3 1.508(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O4 1.264(6) . ?
C3 O3 1.278(6) . ?
C4 C5 1.510(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O5 1.250(6) . ?
C5 O6 1.284(6) . ?
C6 C7 1.524(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 O8 1.258(6) . ?
C7 O7 1.272(6) . ?
C8 H8A 0.8200 . ?
O1 Mn2 1.911(3) 4_556 ?
O1 Mn3 2.233(3) 4_556 ?
O7 Mn3 2.193(4) 4_556 ?
O9 H9A 0.8200 . ?
O9 H9B 0.8532 . ?
O10 H10A 0.8200 . ?
O10 H10B 0.8379 . ?
O13 O13 1.80(3) 7_456 ?
