#------------------------------------------------------------------------------
#$Date: 2015-07-11 00:12:33 +0300 (Sat, 11 Jul 2015) $
#$Revision: 143484 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/51/7035190.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_7035190
loop_
_publ_author_name
'Pait, Moumita'
'Shatruk, Michael'
'Ray, Debashis'
_publ_section_title
;
 Anion coordination selective [Mn3] and [Mn4] assemblies: synthesis,
 structural diversity, magnetic properties and catechol oxidase activity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11741
_journal_page_last               11754
_journal_paper_doi               10.1039/c5dt01157d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H42 Mn3 N2 O14, 4(H2 O)'
_chemical_formula_sum            'C30 H50 Mn3 N2 O18'
_chemical_formula_weight         891.54
_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
_audit_update_record
;
2015-05-04 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.459(6)
_cell_angle_beta                 114.801(5)
_cell_angle_gamma                111.466(5)
_cell_formula_units_Z            1
_cell_length_a                   9.875(2)
_cell_length_b                   10.924(2)
_cell_length_c                   11.134(2)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.37
_cell_volume                     969.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13150
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             463
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0467P)²+0.2698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                3236
_reflns_number_total             4739
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt01157d2.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035190--7035193.cif.
;
_cod_database_code               7035190
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
Mn1 Mn 0.90978(4) 0.25011(4) 0.13882(4) 0.02888(12) Uani 1 1 d .
Mn2 Mn 0.5000 0.0000 0.0000 0.03022(15) Uani 1 2 d S
O1 O 1.0730(2) 0.40759(18) 0.13969(17) 0.0381(4) Uani 1 1 d .
O2 O 0.7589(2) 0.09773(17) 0.15587(16) 0.0317(4) Uani 1 1 d .
O3 O 0.5659(2) 0.0182(2) -0.15997(19) 0.0489(5) Uani 1 1 d .
O4 O 0.8260(2) 0.18449(19) -0.05999(17) 0.0403(5) Uani 1 1 d .
O6 O 0.7553(2) 0.35856(18) 0.11912(19) 0.0390(4) Uani 1 1 d .
O5 O 0.4906(2) 0.19935(19) 0.0158(2) 0.0445(5) Uani 1 1 d .
O7 O 1.0732(3) 0.1345(3) 0.1609(2) 0.0464(5) Uani 1 1 d .
N1 N 1.0256(2) 0.3070(2) 0.3462(2) 0.0298(5) Uani 1 1 d .
C1 C 1.1678(3) 0.4103(3) 0.4256(3) 0.0352(6) Uani 1 1 d .
H1 H 1.2097 0.4241 0.5204 0.042 Uiso 1 1 calc R
C2 C 1.2698(3) 0.5073(3) 0.3833(3) 0.0336(6) Uani 1 1 d .
C3 C 1.2182(3) 0.5009(3) 0.2430(3) 0.0325(6) Uani 1 1 d .
C4 C 1.3269(3) 0.5986(3) 0.2121(3) 0.0422(7) Uani 1 1 d .
H4 H 1.2955 0.5954 0.1201 0.051 Uiso 1 1 calc R
C5 C 1.4794(3) 0.6994(3) 0.3148(3) 0.0465(7) Uani 1 1 d .
H5 H 1.5493 0.7635 0.2915 0.056 Uiso 1 1 calc R
C6 C 1.5302(3) 0.7065(3) 0.4533(3) 0.0471(7) Uani 1 1 d .
H6 H 1.6337 0.7744 0.5226 0.057 Uiso 1 1 calc R
C7 C 1.4258(3) 0.6121(3) 0.4860(3) 0.0437(7) Uani 1 1 d .
H7 H 1.4589 0.6174 0.5785 0.052 Uiso 1 1 calc R
C8 C 0.9288(3) 0.2123(3) 0.4022(3) 0.0337(6) Uani 1 1 d .
C9 C 1.0405(4) 0.1935(3) 0.5365(3) 0.0472(8) Uani 1 1 d .
H9A H 1.1209 0.1714 0.5253 0.071 Uiso 1 1 calc R
H9B H 0.9733 0.1201 0.5580 0.071 Uiso 1 1 calc R
H9C H 1.0975 0.2771 0.6104 0.071 Uiso 1 1 calc R
C10 C 0.8186(4) 0.2683(3) 0.4238(3) 0.0486(8) Uani 1 1 d .
H10A H 0.7453 0.2753 0.3376 0.073 Uiso 1 1 calc R
H10B H 0.8870 0.3578 0.4906 0.073 Uiso 1 1 calc R
H10C H 0.7535 0.2074 0.4568 0.073 Uiso 1 1 calc R
C11 C 0.8266(3) 0.0755(3) 0.2878(2) 0.0338(6) Uani 1 1 d .
H11A H 0.8971 0.0313 0.2924 0.041 Uiso 1 1 calc R
H11B H 0.7367 0.0150 0.3007 0.041 Uiso 1 1 calc R
C12 C 0.6932(3) 0.0895(3) -0.1630(3) 0.0334(6) Uani 1 1 d .
C13 C 0.6974(4) 0.0663(3) -0.2954(3) 0.0489(8) Uani 1 1 d .
H13A H 0.7501 0.1534 -0.3081 0.073 Uiso 1 1 calc R
H13B H 0.5854 0.0154 -0.3711 0.073 Uiso 1 1 calc R
H13C H 0.7592 0.0151 -0.2921 0.073 Uiso 1 1 calc R
C14 C 0.6042(3) 0.3185(3) 0.0863(3) 0.0327(6) Uani 1 1 d .
C15 C 0.5569(4) 0.4188(3) 0.1378(4) 0.0584(9) Uani 1 1 d .
H15A H 0.4671 0.4235 0.0614 0.088 Uiso 1 1 calc R
H15B H 0.6514 0.5081 0.1825 0.088 Uiso 1 1 calc R
H15C H 0.5217 0.3894 0.2029 0.088 Uiso 1 1 calc R
O13 O 0.8405(3) 0.8539(3) 0.0520(3) 0.0564(6) Uani 1 1 d .
O15 O 0.9270(4) 0.6473(3) 0.1412(3) 0.0586(7) Uani 1 1 d .
H13O H 0.855(4) 0.796(4) 0.082(4) 0.059(12) Uiso 1 1 d .
H14O H 0.741(5) 0.845(4) 0.032(4) 0.084(14) Uiso 1 1 d .
H16O H 0.883(6) 0.574(5) 0.137(5) 0.100(19) Uiso 1 1 d .
H15O H 0.962(6) 0.651(5) 0.100(5) 0.09(2) Uiso 1 1 d .
H18O H 1.007(5) 0.053(4) 0.137(4) 0.081(14) Uiso 1 1 d .
H17O H 1.112(5) 0.141(4) 0.111(4) 0.078(15) 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
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'
Mn Mn 0.3368 0.7283 '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'
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
O2 Mn1 O1 174.68(7) . .
O2 Mn1 O4 98.55(7) . .
O1 Mn1 O4 86.58(7) . .
O2 Mn1 N1 83.24(8) . .
O1 Mn1 N1 91.47(8) . .
O4 Mn1 N1 170.19(8) . .
O2 Mn1 O6 91.32(7) . .
O1 Mn1 O6 89.60(8) . .
O4 Mn1 O6 95.34(8) . .
N1 Mn1 O6 94.26(8) . .
O2 Mn1 O7 88.36(9) . .
O1 Mn1 O7 90.69(9) . .
O4 Mn1 O7 84.95(8) . .
N1 Mn1 O7 85.46(8) . .
O6 Mn1 O7 179.60(8) . .
O3 Mn2 O3 180.00(10) 2_655 .
O3 Mn2 O2 89.11(7) 2_655 .
O3 Mn2 O2 90.89(7) . .
O3 Mn2 O2 90.89(7) 2_655 2_655
O3 Mn2 O2 89.11(7) . 2_655
O2 Mn2 O2 180.00(14) . 2_655
O3 Mn2 O5 87.55(8) 2_655 .
O3 Mn2 O5 92.45(8) . .
O2 Mn2 O5 91.29(7) . .
O2 Mn2 O5 88.71(7) 2_655 .
O3 Mn2 O5 92.45(8) 2_655 2_655
O3 Mn2 O5 87.55(8) . 2_655
O2 Mn2 O5 88.71(7) . 2_655
O2 Mn2 O5 91.29(7) 2_655 2_655
O5 Mn2 O5 180.00(12) . 2_655
C3 O1 Mn1 130.32(16) . .
C11 O2 Mn1 113.52(14) . .
C11 O2 Mn2 125.91(14) . .
Mn1 O2 Mn2 119.49(8) . .
C12 O3 Mn2 134.29(17) . .
C12 O4 Mn1 136.05(17) . .
C14 O6 Mn1 133.19(17) . .
C14 O5 Mn2 130.20(18) . .
Mn1 O7 H18O 104(3) . .
Mn1 O7 H17O 115(3) . .
H18O O7 H17O 106(4) . .
C1 N1 C8 122.1(2) . .
C1 N1 Mn1 125.05(17) . .
C8 N1 Mn1 112.81(15) . .
N1 C1 C2 126.6(2) . .
N1 C1 H1 116.7 . .
C2 C1 H1 116.7 . .
C7 C2 C3 119.2(2) . .
C7 C2 C1 118.5(2) . .
C3 C2 C1 122.3(2) . .
O1 C3 C4 118.4(2) . .
O1 C3 C2 123.4(2) . .
C4 C3 C2 118.1(2) . .
C5 C4 C3 121.4(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120.6(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C7 C6 C5 119.0(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 C7 C2 121.7(3) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
N1 C8 C10 108.6(2) . .
N1 C8 C11 103.26(19) . .
C10 C8 C11 111.9(2) . .
N1 C8 C9 113.2(2) . .
C10 C8 C9 110.4(2) . .
C11 C8 C9 109.3(2) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O2 C11 C8 110.1(2) . .
O2 C11 H11A 109.6 . .
C8 C11 H11A 109.6 . .
O2 C11 H11B 109.6 . .
C8 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
O3 C12 O4 124.9(2) . .
O3 C12 C13 119.2(2) . .
O4 C12 C13 115.8(2) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O5 C14 O6 124.7(3) . .
O5 C14 C15 117.3(3) . .
O6 C14 C15 118.0(2) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
H13O O13 H14O 111(4) . .
H16O O15 H15O 109(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.8733(16) .
Mn1 O1 1.8737(17) .
Mn1 O4 1.9560(18) .
Mn1 N1 2.004(2) .
Mn1 O6 2.2073(19) .
Mn1 O7 2.340(2) .
Mn2 O3 2.1400(19) 2_655
Mn2 O3 2.1400(19) .
Mn2 O2 2.1484(16) .
Mn2 O2 2.1484(16) 2_655
Mn2 O5 2.2068(19) .
Mn2 O5 2.2068(19) 2_655
O1 C3 1.320(3) .
O2 C11 1.423(3) .
O3 C12 1.230(3) .
O4 C12 1.276(3) .
O6 C14 1.259(3) .
O5 C14 1.252(3) .
O7 H18O 0.82(4) .
O7 H17O 0.79(4) .
N1 C1 1.279(3) .
N1 C8 1.507(3) .
C1 C2 1.439(4) .
C1 H1 0.9300 .
C2 C7 1.405(4) .
C2 C3 1.411(4) .
C3 C4 1.397(4) .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C5 C6 1.391(4) .
C5 H5 0.9300 .
C6 C7 1.366(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.515(4) .
C8 C11 1.527(3) .
C8 C9 1.528(4) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.491(4) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.493(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
O13 H13O 0.77(4) .
O13 H14O 0.88(4) .
O15 H16O 0.75(5) .
O15 H15O 0.68(5) .
