#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052207.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_7052207
loop_
_publ_author_name
'Wang, Mei'
'Ma, Chengbing'
'Yuan, Daqiang'
'Hu, Mingqiang'
'Chen, Changneng'
'Liu, Qiutian'
_publ_section_title
;
 Synthesis and characterization of a family of tetranuclear
 manganese(iii) phosphonate complexes
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2103
_journal_paper_doi               10.1039/b706514k
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C32 H52 Mn4 N4 O23 P2'
_chemical_formula_weight         1142.48
_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                64.798(5)
_cell_angle_beta                 81.789(7)
_cell_angle_gamma                82.715(6)
_cell_formula_units_Z            1
_cell_length_a                   10.080(3)
_cell_length_b                   11.084(3)
_cell_length_c                   11.559(3)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.97
_cell_volume                     1153.4(6)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8763
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  .619
_exptl_absorpt_correction_T_min  .520
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             586
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .40
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_gt           0.0316
_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)+(0.0589P)²+0.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                4613
_reflns_number_total             5144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706514k.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               7052207
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0356
#END Tags that were not found in dictionaries
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 0.04142(2) 0.89219(2) 0.61388(2) 0.02150(8) Uani 1 1 d . . .
Mn2 Mn 0.22684(2) 0.91059(3) 0.34242(2) 0.02303(9) Uani 1 1 d . . .
P1 P 0.25779(4) 1.10583(5) 0.44793(4) 0.02509(11) Uani 1 1 d . . .
N1 N 0.38799(16) 0.86419(16) 0.23497(15) 0.0282(3) Uani 1 1 d . . .
N2 N 0.15518(16) 0.76115(15) 0.31180(15) 0.0284(3) Uani 1 1 d . . .
C1 C 0.4996(2) 0.9296(2) 0.1939(2) 0.0363(4) Uani 1 1 d . . .
H1A H 0.5083 0.9979 0.2182 0.044 Uiso 1 1 calc R . .
C2 C 0.6033(2) 0.8985(2) 0.1158(2) 0.0447(5) Uani 1 1 d . . .
H2A H 0.6804 0.9453 0.0879 0.054 Uiso 1 1 calc R . .
C3 C 0.5897(2) 0.7972(3) 0.0804(2) 0.0485(6) Uani 1 1 d . . .
H3A H 0.6574 0.7751 0.0274 0.058 Uiso 1 1 calc R . .
C4 C 0.4746(2) 0.7285(2) 0.1242(2) 0.0431(5) Uani 1 1 d . . .
H4A H 0.4648 0.6588 0.1022 0.052 Uiso 1 1 calc R . .
C5 C 0.3737(2) 0.76396(19) 0.20137(18) 0.0312(4) Uani 1 1 d . . .
C6 C 0.2445(2) 0.70081(18) 0.25051(18) 0.0299(4) Uani 1 1 d . . .
C7 C 0.2137(2) 0.5885(2) 0.2383(2) 0.0422(5) Uani 1 1 d . . .
H7A H 0.2763 0.5466 0.1973 0.051 Uiso 1 1 calc R . .
C8 C 0.0884(3) 0.5397(2) 0.2881(2) 0.0459(5) Uani 1 1 d . . .
H8A H 0.0663 0.4638 0.2820 0.055 Uiso 1 1 calc R . .
C9 C -0.0027(2) 0.6043(2) 0.3466(2) 0.0427(5) Uani 1 1 d . . .
H9A H -0.0881 0.5741 0.3781 0.051 Uiso 1 1 calc R . .
C10 C 0.0333(2) 0.7149(2) 0.3584(2) 0.0356(4) Uani 1 1 d . . .
H10A H -0.0280 0.7577 0.3993 0.043 Uiso 1 1 calc R . .
C11 C 0.3883(2) 1.1992(2) 0.4521(2) 0.0354(4) Uani 1 1 d . . .
H11A H 0.4625 1.1374 0.4921 0.042 Uiso 1 1 calc R . .
H11B H 0.4211 1.2557 0.3647 0.042 Uiso 1 1 calc R . .
C12 C 0.3429(3) 1.2866(3) 0.5253(3) 0.0466(5) Uani 1 1 d . . .
H12A H 0.4171 1.3335 0.5245 0.070 Uiso 1 1 calc R . .
H12B H 0.3119 1.2312 0.6125 0.070 Uiso 1 1 calc R . .
H12C H 0.2712 1.3499 0.4849 0.070 Uiso 1 1 calc R . .
C13 C -0.0548(2) 0.88331(19) 0.87470(18) 0.0306(4) Uani 1 1 d . . .
C14 C -0.0213(3) 0.8223(3) 1.0114(2) 0.0589(7) Uani 1 1 d . . .
H14A H -0.0861 0.8565 1.0615 0.088 Uiso 1 1 calc R . .
H14B H 0.0667 0.8446 1.0144 0.088 Uiso 1 1 calc R . .
H14C H -0.0232 0.7269 1.0457 0.088 Uiso 1 1 calc R . .
C15 C 0.24863(19) 0.67578(18) 0.61588(19) 0.0297(4) Uani 1 1 d . . .
C16 C 0.3134(2) 0.5423(2) 0.6996(2) 0.0457(5) Uani 1 1 d . . .
H16A H 0.3481 0.4941 0.6483 0.069 Uiso 1 1 calc R . .
H16B H 0.2479 0.4920 0.7660 0.069 Uiso 1 1 calc R . .
H16C H 0.3856 0.5558 0.7377 0.069 Uiso 1 1 calc R . .
O1 O 0.06704(12) 0.94087(12) 0.43257(11) 0.0222(2) Uani 1 1 d . . .
O2 O 0.02788(14) 0.84886(14) 0.79760(13) 0.0337(3) Uani 1 1 d . . .
O3 O -0.15696(15) 0.95965(15) 0.84582(13) 0.0374(3) Uani 1 1 d . . .
O4 O 0.14136(13) 1.20105(12) 0.38147(13) 0.0280(3) Uani 1 1 d . . .
O5 O 0.32468(13) 1.03215(14) 0.36304(13) 0.0303(3) Uani 1 1 d . . .
O6 O 0.21656(13) 1.00587(13) 0.58441(13) 0.0302(3) Uani 1 1 d . . .
O7 O 0.30322(15) 0.73820(15) 0.50634(14) 0.0378(3) Uani 1 1 d . . .
O8 O 0.14067(14) 0.71563(13) 0.66575(14) 0.0346(3) Uani 1 1 d . . .
O9 O 0.2170(2) 1.3489(2) 0.1118(2) 0.0617(5) Uani 1 1 d D . .
H9B H 0.193(4) 1.306(4) 0.194(2) 0.109(15) Uiso 1 1 d D . .
H9C H 0.175(6) 1.419(4) 0.054(5) 0.20(3) Uiso 1 1 d D . .
O10 O 0.3260(2) 0.8237(3) 0.8119(2) 0.0715(6) Uani 1 1 d D . .
H10B H 0.306(4) 0.883(3) 0.736(2) 0.083(11) Uiso 1 1 d D . .
H10C H 0.250(6) 0.791(6) 0.852(5) 0.14(2) Uiso 1 1 d . . .
O11 O 0.5248(2) 0.6043(2) 0.8868(2) 0.0699(6) Uani 1 1 d D . .
H11C H 0.599(2) 0.647(4) 0.870(4) 0.099 Uiso 1 1 d D . .
H11D H 0.458(2) 0.657(3) 0.890(4) 0.085 Uiso 1 1 d D . .
O12 O 0.0464(5) 1.5341(5) -0.0538(5) 0.0910(16) Uani 0.50 1 d P . .
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'
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'
H H 0.0000 0.0000 '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 O1 84.41(5) . 2_576 ?
O1 Mn1 O2 175.64(6) . . ?
O1 Mn1 O2 95.84(6) 2_576 . ?
O1 Mn1 O8 96.75(6) . . ?
O1 Mn1 O8 176.09(5) 2_576 . ?
O2 Mn1 O8 83.29(6) . . ?
O1 Mn1 O6 86.35(5) . . ?
O1 Mn1 O6 87.50(5) 2_576 . ?
O2 Mn1 O6 89.30(6) . . ?
O8 Mn1 O6 96.29(6) . . ?
O1 Mn1 O4 87.53(5) . 2_576 ?
O1 Mn1 O4 87.37(5) 2_576 2_576 ?
O2 Mn1 O4 96.83(6) . 2_576 ?
O8 Mn1 O4 88.95(6) . 2_576 ?
O6 Mn1 O4 172.37(5) . 2_576 ?
O1 Mn1 Mn1 42.37(4) . 2_576 ?
O1 Mn1 Mn1 42.03(4) 2_576 2_576 ?
O2 Mn1 Mn1 137.70(4) . 2_576 ?
O8 Mn1 Mn1 139.00(5) . 2_576 ?
O6 Mn1 Mn1 85.85(4) . 2_576 ?
O4 Mn1 Mn1 86.56(4) 2_576 2_576 ?
O1 Mn2 O5 96.52(6) . . ?
O1 Mn2 N1 172.43(6) . . ?
O5 Mn2 N1 90.87(6) . . ?
O1 Mn2 N2 93.95(6) . . ?
O5 Mn2 N2 168.95(6) . . ?
N1 Mn2 N2 78.78(7) . . ?
O1 Mn2 O7 95.37(6) . . ?
O5 Mn2 O7 93.98(6) . . ?
N1 Mn2 O7 85.72(6) . . ?
N2 Mn2 O7 81.49(6) . . ?
O1 Mn2 O3 93.52(6) . 2_576 ?
O5 Mn2 O3 99.06(6) . 2_576 ?
N1 Mn2 O3 83.66(6) . 2_576 ?
N2 Mn2 O3 83.79(6) . 2_576 ?
O7 Mn2 O3 163.27(6) . 2_576 ?
O1 Mn2 P1 69.16(4) . . ?
O5 Mn2 P1 27.44(4) . . ?
N1 Mn2 P1 118.27(5) . . ?
N2 Mn2 P1 162.22(5) . . ?
O7 Mn2 P1 94.21(5) . . ?
O3 Mn2 P1 102.20(5) 2_576 . ?
O6 P1 O4 113.54(8) . . ?
O6 P1 O5 110.90(8) . . ?
O4 P1 O5 108.86(8) . . ?
O6 P1 C11 109.00(9) . . ?
O4 P1 C11 110.01(9) . . ?
O5 P1 C11 104.11(9) . . ?
O6 P1 Mn2 91.45(6) . . ?
O4 P1 Mn2 93.83(5) . . ?
C11 P1 Mn2 137.59(7) . . ?
C1 N1 C5 120.05(17) . . ?
C1 N1 Mn2 124.07(13) . . ?
C5 N1 Mn2 115.82(13) . . ?
C10 N2 C6 119.90(17) . . ?
C10 N2 Mn2 124.16(13) . . ?
C6 N2 Mn2 115.65(13) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2A 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 120.4(2) . . ?
N1 C5 C6 115.10(16) . . ?
C4 C5 C6 124.49(19) . . ?
N2 C6 C7 121.0(2) . . ?
N2 C6 C5 114.24(16) . . ?
C7 C6 C5 124.75(18) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 H7A 120.5 . . ?
C6 C7 H7A 120.5 . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8A 120.3 . . ?
C7 C8 H8A 120.3 . . ?
C8 C9 C10 119.5(2) . . ?
C8 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
N2 C10 C9 121.1(2) . . ?
N2 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 P1 113.46(15) . . ?
C12 C11 H11A 108.9 . . ?
P1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
P1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 O2 125.68(17) . . ?
O3 C13 C14 119.24(18) . . ?
O2 C13 C14 115.07(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O7 C15 O8 125.31(17) . . ?
O7 C15 C16 118.64(18) . . ?
O8 C15 C16 116.04(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Mn2 O1 Mn1 125.20(7) . . ?
Mn2 O1 Mn1 125.83(6) . 2_576 ?
Mn1 O1 Mn1 95.59(5) . 2_576 ?
C13 O2 Mn1 134.80(13) . . ?
C13 O3 Mn2 130.81(12) . 2_576 ?
P1 O4 Mn1 116.27(7) . 2_576 ?
P1 O5 Mn2 118.93(8) . . ?
P1 O6 Mn1 117.59(8) . . ?
C15 O7 Mn2 130.58(13) . . ?
C15 O8 Mn1 131.43(13) . . ?
H9B O9 H9C 129(5) . . ?
H10B O10 H10C 105(4) . . ?
H11C O11 H11D 108(2) . . ?
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 1.9152(13) . ?
Mn1 O1 1.9277(12) 2_576 ?
Mn1 O2 1.9556(14) . ?
Mn1 O8 1.9662(14) . ?
Mn1 O6 2.2016(14) . ?
Mn1 O4 2.2074(14) 2_576 ?
Mn1 Mn1 2.8466(7) 2_576 ?
Mn2 O1 1.8640(12) . ?
Mn2 O5 1.8769(13) . ?
Mn2 N1 2.0497(16) . ?
Mn2 N2 2.0655(16) . ?
Mn2 O7 2.1896(15) . ?
Mn2 O3 2.1942(15) 2_576 ?
Mn2 P1 2.9658(7) . ?
P1 O6 1.5265(14) . ?
P1 O4 1.5278(14) . ?
P1 O5 1.5614(14) . ?
P1 C11 1.792(2) . ?
N1 C1 1.333(3) . ?
N1 C5 1.353(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.352(2) . ?
C1 C2 1.390(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.480(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.530(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O3 1.235(2) . ?
C13 O2 1.277(2) . ?
C13 C14 1.501(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O7 1.239(2) . ?
C15 O8 1.276(2) . ?
C15 C16 1.506(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O1 Mn1 1.9277(12) 2_576 ?
O3 Mn2 2.1942(15) 2_576 ?
O4 Mn1 2.2074(13) 2_576 ?
O9 H9B 0.874(19) . ?
O9 H9C 0.89(5) . ?
O10 H10B 0.880(19) . ?
O10 H10C 0.87(5) . ?
O11 H11C 0.886(18) . ?
O11 H11D 0.844(17) . ?
O12 O12 1.428(10) 2_585 ?
