#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010133.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_7010133
loop_
_publ_author_name
'Stock, Norbert'
'Frey, Stephanie A.'
'Stucky, Galen D.'
'Cheetham, Anthony K.'
_publ_section_title
;
 Synthesis and characterization of two manganese phosphonocarboxylates:
 Mn3(O3PCH2COO)2 and Mn3(O3PCH2CH2COO)2
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4292
_journal_paper_doi               10.1039/b006411o
_journal_year                    2000
_chemical_formula_sum            'C4 H4 Mn3 O10 P2'
_chemical_formula_weight         438.83
_chemical_name_common            'manganese phosphonoacetate'
_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                106.1870(10)
_cell_angle_beta                 96.428(2)
_cell_angle_gamma                101.436(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3922(6)
_cell_length_b                   8.4863(8)
_cell_length_c                   10.0086(9)
_cell_measurement_temperature    293(2)
_cell_volume                     502.92(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5198
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.078
_exptl_absorpt_correction_T_max  0.8747
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0320
_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)+(0.0298P)²+1.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1978
_reflns_number_total             2260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006411o.txt
_cod_data_source_block           mnpcot
_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               7010133
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 -0.11513(7) 0.61494(6) 0.61207(5) 0.01774(13) Uani 1 1 d . . .
Mn2 Mn -0.39985(7) 0.82792(6) 0.45075(5) 0.01760(13) Uani 1 1 d . . .
Mn3 Mn 0.29834(10) 0.54859(8) 0.12154(5) 0.03103(16) Uani 1 1 d . . .
P1 P 0.07882(12) 0.78399(10) 0.36467(8) 0.01353(16) Uani 1 1 d . . .
P2 P 0.57454(12) 0.35714(10) 0.31617(8) 0.01437(17) Uani 1 1 d . . .
O1 O -0.0794(3) 0.7782(3) 0.4679(2) 0.0160(4) Uani 1 1 d . . .
O2 O 0.2971(3) 0.9065(3) 0.4397(2) 0.0184(5) Uani 1 1 d . . .
O3 O 0.1140(4) 0.6105(3) 0.2882(2) 0.0191(5) Uani 1 1 d . . .
O4 O -0.3137(4) 0.6559(3) 0.0507(3) 0.0296(6) Uani 1 1 d . . .
O5 O -0.4191(4) 0.8093(3) 0.2336(2) 0.0236(5) Uani 1 1 d . . .
O6 O 0.7891(3) 0.4105(3) 0.4201(2) 0.0159(4) Uani 1 1 d . . .
O7 O 0.3934(3) 0.2701(3) 0.3784(2) 0.0201(5) Uani 1 1 d . . .
O8 O 0.5074(4) 0.5035(3) 0.2796(2) 0.0236(5) Uani 1 1 d . . .
O9 O 0.9966(4) 0.2509(3) 0.1751(2) 0.0258(5) Uani 1 1 d . . .
O10 O 0.8261(5) 0.3362(4) 0.0156(3) 0.0369(7) Uani 1 1 d . . .
C1 C -0.0377(5) 0.8669(4) 0.2325(3) 0.0190(6) Uani 1 1 d . . .
H1A H -0.0352 0.9848 0.2763 0.023 Uiso 1 1 calc R . .
H1B H 0.0503 0.8612 0.1592 0.023 Uiso 1 1 calc R . .
C2 C -0.2685(5) 0.7703(4) 0.1660(3) 0.0191(6) Uani 1 1 d . . .
C3 C 0.6123(5) 0.2059(4) 0.1590(3) 0.0233(7) Uani 1 1 d . . .
H3A H 0.6126 0.0996 0.1775 0.028 Uiso 1 1 calc R . .
H3B H 0.4918 0.1856 0.0833 0.028 Uiso 1 1 calc R . .
C4 C 0.8246(5) 0.2675(4) 0.1116(3) 0.0214(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'
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
O9 Mn1 O6 160.37(9) 2_666 1_455 ?
O9 Mn1 O6 90.37(9) 2_666 2_666 ?
O6 Mn1 O6 83.06(8) 1_455 2_666 ?
O9 Mn1 O7 89.66(9) 2_666 2_566 ?
O6 Mn1 O7 103.49(8) 1_455 2_566 ?
O6 Mn1 O7 157.31(9) 2_666 2_566 ?
O9 Mn1 O1 113.48(9) 2_666 . ?
O6 Mn1 O1 84.40(8) 1_455 . ?
O6 Mn1 O1 84.65(8) 2_666 . ?
O7 Mn1 O1 74.58(8) 2_566 . ?
O9 Mn1 O3 78.77(9) 2_666 2_566 ?
O6 Mn1 O3 82.15(8) 1_455 2_566 ?
O6 Mn1 O3 83.93(8) 2_666 2_566 ?
O7 Mn1 O3 118.27(8) 2_566 2_566 ?
O1 Mn1 O3 163.29(8) . 2_566 ?
O9 Mn1 Mn1 128.69(7) 2_666 2_566 ?
O6 Mn1 Mn1 42.20(6) 1_455 2_566 ?
O6 Mn1 Mn1 40.86(6) 2_666 2_566 ?
O7 Mn1 Mn1 141.09(6) 2_566 2_566 ?
O1 Mn1 Mn1 82.68(6) . 2_566 ?
O3 Mn1 Mn1 80.70(5) 2_566 2_566 ?
O7 Mn2 O5 153.97(10) 2_566 . ?
O7 Mn2 O2 100.68(9) 2_566 2_576 ?
O5 Mn2 O2 104.73(9) . 2_576 ?
O7 Mn2 O1 78.39(8) 2_566 . ?
O5 Mn2 O1 93.13(8) . . ?
O2 Mn2 O1 96.44(8) 2_576 . ?
O7 Mn2 O2 104.23(9) 2_566 1_455 ?
O5 Mn2 O2 86.82(9) . 1_455 ?
O2 Mn2 O2 77.58(9) 2_576 1_455 ?
O1 Mn2 O2 173.77(9) . 1_455 ?
O10 Mn3 O4 90.46(11) 2_665 2_565 ?
O10 Mn3 O8 161.26(12) 2_665 . ?
O4 Mn3 O8 98.26(10) 2_565 . ?
O10 Mn3 O3 100.51(9) 2_665 . ?
O4 Mn3 O3 140.61(10) 2_565 . ?
O8 Mn3 O3 83.22(9) . . ?
O10 Mn3 O5 88.81(11) 2_665 1_655 ?
O4 Mn3 O5 126.63(10) 2_565 1_655 ?
O8 Mn3 O5 72.67(9) . 1_655 ?
O3 Mn3 O5 91.61(8) . 1_655 ?
O1 P1 O3 113.64(13) . . ?
O1 P1 O2 110.77(12) . . ?
O3 P1 O2 109.93(12) . . ?
O1 P1 C1 106.69(13) . . ?
O3 P1 C1 108.07(14) . . ?
O2 P1 C1 107.49(14) . . ?
O8 P2 O6 113.26(13) . . ?
O8 P2 O7 108.47(13) . . ?
O6 P2 O7 109.81(12) . . ?
O8 P2 C3 110.17(15) . . ?
O6 P2 C3 106.27(14) . . ?
O7 P2 C3 108.79(15) . . ?
P1 O1 Mn2 127.82(12) . . ?
P1 O1 Mn1 127.79(12) . . ?
Mn2 O1 Mn1 99.57(8) . . ?
P1 O2 Mn2 134.70(13) . 2_576 ?
P1 O2 Mn2 122.87(13) . 1_655 ?
Mn2 O2 Mn2 102.42(9) 2_576 1_655 ?
P1 O3 Mn3 127.93(13) . . ?
P1 O3 Mn1 125.34(12) . 2_566 ?
Mn3 O3 Mn1 102.06(9) . 2_566 ?
C2 O4 Mn3 162.5(2) . 2_565 ?
C2 O5 Mn2 121.48(19) . . ?
C2 O5 Mn3 98.8(2) . 1_455 ?
Mn2 O5 Mn3 101.70(9) . 1_455 ?
P2 O6 Mn1 127.53(12) . 1_655 ?
P2 O6 Mn1 131.31(12) . 2_666 ?
Mn1 O6 Mn1 96.94(8) 1_655 2_666 ?
P2 O7 Mn2 132.18(13) . 2_566 ?
P2 O7 Mn1 113.65(13) . 2_566 ?
Mn2 O7 Mn1 104.17(9) 2_566 2_566 ?
P2 O8 Mn3 139.60(15) . . ?
C4 O9 Mn1 121.3(2) . 2_666 ?
C4 O10 Mn3 155.9(2) . 2_665 ?
C2 C1 P1 112.2(2) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O4 C2 O5 120.2(3) . . ?
O4 C2 C1 122.2(3) . . ?
O5 C2 C1 117.5(3) . . ?
C4 C3 P2 112.0(2) . . ?
C4 C3 H3A 109.2 . . ?
P2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
P2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O10 C4 O9 121.7(3) . . ?
O10 C4 C3 120.7(3) . . ?
O9 C4 C3 117.6(3) . . ?
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 O9 2.086(2) 2_666 ?
Mn1 O6 2.130(2) 1_455 ?
Mn1 O6 2.187(2) 2_666 ?
Mn1 O7 2.191(2) 2_566 ?
Mn1 O1 2.263(2) . ?
Mn1 O3 2.393(2) 2_566 ?
Mn1 Mn1 3.2315(9) 2_566 ?
Mn2 O7 2.099(2) 2_566 ?
Mn2 O5 2.123(2) . ?
Mn2 O2 2.142(2) 2_576 ?
Mn2 O1 2.170(2) . ?
Mn2 O2 2.171(2) 1_455 ?
Mn3 O10 2.070(3) 2_665 ?
Mn3 O4 2.105(2) 2_565 ?
Mn3 O8 2.122(2) . ?
Mn3 O3 2.155(2) . ?
Mn3 O5 2.448(3) 1_655 ?
P1 O1 1.528(2) . ?
P1 O3 1.531(2) . ?
P1 O2 1.532(2) . ?
P1 C1 1.819(3) . ?
P2 O8 1.513(2) . ?
P2 O6 1.530(2) . ?
P2 O7 1.534(2) . ?
P2 C3 1.806(3) . ?
O2 Mn2 2.142(2) 2_576 ?
O2 Mn2 2.171(2) 1_655 ?
O3 Mn1 2.393(2) 2_566 ?
O4 C2 1.244(4) . ?
O4 Mn3 2.105(2) 2_565 ?
O5 C2 1.281(4) . ?
O5 Mn3 2.448(3) 1_455 ?
O6 Mn1 2.130(2) 1_655 ?
O6 Mn1 2.187(2) 2_666 ?
O7 Mn2 2.099(2) 2_566 ?
O7 Mn1 2.191(2) 2_566 ?
O9 C4 1.260(4) . ?
O9 Mn1 2.086(2) 2_666 ?
O10 C4 1.255(4) . ?
O10 Mn3 2.070(3) 2_665 ?
C1 C2 1.512(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.530(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
