#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031073.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_7031073
loop_
_publ_author_name
'Sivanesan, Dharmalingam'
'Kannan, Sethuraman'
'Thangadurai, Thangaian Daniel'
'Jung, Kwang-Deog'
'Yoon, Sungho'
_publ_section_title
;
 Water is a key factor to alter the structure and electrochemical
 properties of carboxylate-bridged dimanganese(ii) complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11465
_journal_page_last               11469
_journal_paper_doi               10.1039/c4dt00520a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C84 H60 F8 Mn2 O10'
_chemical_formula_weight         1491.20
_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                67.7730(10)
_cell_angle_beta                 68.4860(10)
_cell_angle_gamma                76.3580(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7747(6)
_cell_length_b                   13.2190(7)
_cell_length_c                   14.0466(8)
_cell_measurement_reflns_used    4320
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.19
_cell_volume                     1711.98(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12810
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.953
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0633
_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)+(0.0000P)²+4.3328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                5419
_reflns_number_total             8377
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt00520a2.cif
_cod_data_source_block           yshno3-ma
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031073--7031075.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031073
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 0.95411(6) 0.83972(5) 0.52729(5) 0.03142(15) Uani 1 1 d .
O1 O 0.9555(3) 0.7420(2) 0.6927(2) 0.0412(7) Uani 1 1 d .
O2 O 0.9286(3) 0.6615(2) 0.5924(2) 0.0453(8) Uani 1 1 d .
C1 C 0.9511(4) 0.6558(3) 0.6760(3) 0.0349(9) Uani 1 1 d .
C2 C 0.9821(4) 0.5466(3) 0.7550(3) 0.0355(9) Uani 1 1 d .
C3 C 0.8954(4) 0.5100(3) 0.8612(3) 0.0391(10) Uani 1 1 d .
C4 C 0.7586(4) 0.5659(3) 0.8990(3) 0.0388(10) Uani 1 1 d .
C5 C 0.6712(5) 0.6013(4) 0.8378(4) 0.0463(11) Uani 1 1 d .
H5 H 0.7016 0.5945 0.7684 0.056 Uiso 1 1 calc R
C6 C 0.5409(5) 0.6462(4) 0.8758(4) 0.0540(13) Uani 1 1 d .
H6 H 0.4828 0.6698 0.8334 0.065 Uiso 1 1 calc R
C7 C 0.4990(5) 0.6551(4) 0.9766(4) 0.0604(15) Uani 1 1 d .
F1 F 0.3698(3) 0.6986(3) 1.0163(3) 0.0893(12) Uani 1 1 d .
C8 C 0.5811(6) 0.6238(4) 1.0394(4) 0.0636(15) Uani 1 1 d .
H8 H 0.5499 0.6331 1.1078 0.076 Uiso 1 1 calc R
C9 C 0.7114(5) 0.5780(4) 1.0008(4) 0.0515(12) Uani 1 1 d .
H9 H 0.7685 0.5548 1.0439 0.062 Uiso 1 1 calc R
C10 C 0.9373(5) 0.4126(4) 0.9330(4) 0.0480(12) Uani 1 1 d .
H10 H 0.8796 0.3864 1.0039 0.058 Uiso 1 1 calc R
C11 C 1.0604(5) 0.3544(4) 0.9030(4) 0.0515(12) Uani 1 1 d .
H11 H 1.0878 0.2908 0.9535 0.062 Uiso 1 1 calc R
C12 C 1.1437(5) 0.3898(4) 0.7978(4) 0.0490(12) Uani 1 1 d .
H12 H 1.2275 0.3494 0.7769 0.059 Uiso 1 1 calc R
C13 C 1.1052(4) 0.4843(3) 0.7226(3) 0.0359(9) Uani 1 1 d .
C14 C 1.1958(4) 0.5159(3) 0.6086(4) 0.0390(10) Uani 1 1 d .
C15 C 1.2992(5) 0.5781(4) 0.5768(4) 0.0475(11) Uani 1 1 d .
H15 H 1.3106 0.6034 0.6269 0.057 Uiso 1 1 calc R
C16 C 1.3862(5) 0.6037(4) 0.4721(4) 0.0601(14) Uani 1 1 d .
H16 H 1.4557 0.6471 0.4500 0.072 Uiso 1 1 calc R
C17 C 1.3683(6) 0.5644(4) 0.4022(4) 0.0607(15) Uani 1 1 d .
F2 F 1.4554(4) 0.5886(3) 0.2992(2) 0.0995(13) Uani 1 1 d .
C18 C 1.2691(6) 0.5016(5) 0.4299(4) 0.0624(15) Uani 1 1 d .
H18 H 1.2600 0.4753 0.3795 0.075 Uiso 1 1 calc R
C19 C 1.1821(5) 0.4777(4) 0.5345(4) 0.0519(12) Uani 1 1 d .
H19 H 1.1125 0.4347 0.5554 0.062 Uiso 1 1 calc R
O3 O 0.7928(3) 0.9573(2) 0.5299(2) 0.0384(7) Uani 1 1 d .
O4 O 0.8619(3) 1.1011(3) 0.5353(2) 0.0419(7) Uani 1 1 d .
C20 C 0.7744(4) 1.0508(4) 0.5402(3) 0.0336(9) Uani 1 1 d .
C21 C 0.6305(4) 1.1047(3) 0.5638(3) 0.0296(8) Uani 1 1 d .
C22 C 0.5568(4) 1.1060(3) 0.6683(3) 0.0336(9) Uani 1 1 d .
C23 C 0.6113(4) 1.0538(3) 0.7616(3) 0.0348(9) Uani 1 1 d .
C24 C 0.6736(4) 0.9459(3) 0.7830(3) 0.0400(10) Uani 1 1 d .
H24 H 0.6837 0.9063 0.7369 0.048 Uiso 1 1 calc R
C25 C 0.7210(5) 0.8962(4) 0.8719(4) 0.0472(11) Uani 1 1 d .
H25 H 0.7628 0.8235 0.8861 0.057 Uiso 1 1 calc R
C26 C 0.7054(5) 0.9552(4) 0.9381(4) 0.0492(12) Uani 1 1 d .
F3 F 0.7510(3) 0.9072(3) 1.0250(2) 0.0735(10) Uani 1 1 d .
C27 C 0.6449(5) 1.0606(4) 0.9200(4) 0.0512(12) Uani 1 1 d .
H27 H 0.6348 1.0992 0.9670 0.061 Uiso 1 1 calc R
C28 C 0.5984(4) 1.1100(4) 0.8313(3) 0.0423(10) Uani 1 1 d .
H28 H 0.5573 1.1829 0.8179 0.051 Uiso 1 1 calc R
C29 C 0.4224(4) 1.1548(3) 0.6879(4) 0.0392(10) Uani 1 1 d .
H29 H 0.3719 1.1576 0.7576 0.047 Uiso 1 1 calc R
C30 C 0.3645(4) 1.1984(4) 0.6060(4) 0.0459(11) Uani 1 1 d .
H30 H 0.2746 1.2302 0.6201 0.055 Uiso 1 1 calc R
C31 C 0.4386(4) 1.1952(4) 0.5030(4) 0.0424(11) Uani 1 1 d .
H31 H 0.3981 1.2245 0.4478 0.051 Uiso 1 1 calc R
C32 C 0.5724(4) 1.1492(3) 0.4797(3) 0.0330(9) Uani 1 1 d .
C33 C 0.6494(4) 1.1502(3) 0.3667(3) 0.0346(9) Uani 1 1 d .
C34 C 0.7720(4) 1.1925(3) 0.3125(3) 0.0360(9) Uani 1 1 d .
H34 H 0.8080 1.2202 0.3481 0.043 Uiso 1 1 calc R
C35 C 0.8423(4) 1.1946(4) 0.2075(3) 0.0410(10) Uani 1 1 d .
H35 H 0.9241 1.2252 0.1707 0.049 Uiso 1 1 calc R
C36 C 0.7891(5) 1.1509(4) 0.1585(3) 0.0459(11) Uani 1 1 d .
F4 F 0.8593(3) 1.1493(2) 0.0558(2) 0.0621(8) Uani 1 1 d .
C37 C 0.6684(5) 1.1089(4) 0.2081(4) 0.0476(12) Uani 1 1 d .
H37 H 0.6334 1.0811 0.1720 0.057 Uiso 1 1 calc R
C38 C 0.5988(5) 1.1084(4) 0.3133(3) 0.0416(10) Uani 1 1 d .
H38 H 0.5160 1.0792 0.3488 0.050 Uiso 1 1 calc R
O5 O 0.9761(3) 0.8266(2) 0.3740(2) 0.0372(7) Uani 1 1 d .
C39 C 0.9615(5) 0.9207(4) 0.2834(4) 0.0524(12) Uani 1 1 d .
H39A H 1.0240 0.9731 0.2655 0.063 Uiso 1 1 calc R
H39B H 0.8697 0.9578 0.2989 0.063 Uiso 1 1 calc R
C40 C 0.9932(6) 0.8763(5) 0.1919(4) 0.0663(16) Uani 1 1 d .
H40A H 1.0417 0.9271 0.1232 0.080 Uiso 1 1 calc R
H40B H 0.9108 0.8643 0.1852 0.080 Uiso 1 1 calc R
C41 C 1.0806(6) 0.7677(5) 0.2222(4) 0.0662(16) Uani 1 1 d .
H41A H 1.0399 0.7065 0.2266 0.079 Uiso 1 1 calc R
H41B H 1.1703 0.7700 0.1690 0.079 Uiso 1 1 calc R
C42 C 1.0882(5) 0.7553(4) 0.3308(4) 0.0541(13) Uani 1 1 d .
H42A H 1.0818 0.6788 0.3783 0.065 Uiso 1 1 calc R
H42B H 1.1730 0.7771 0.3233 0.065 Uiso 1 1 calc R
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'
F F 0.0171 0.0103 '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
O3 Mn1 O4 114.99(12) . 2_776
O3 Mn1 O5 96.49(11) . .
O4 Mn1 O5 90.41(12) 2_776 .
O3 Mn1 O1 110.23(12) . .
O4 Mn1 O1 100.48(12) 2_776 .
O5 Mn1 O1 142.90(11) . .
O3 Mn1 O2 121.41(12) . .
O4 Mn1 O2 123.57(12) 2_776 .
O5 Mn1 O2 85.08(11) . .
O1 Mn1 O2 59.30(10) . .
C1 O1 Mn1 90.1(2) . .
C1 O2 Mn1 88.9(2) . .
O2 C1 O1 120.7(4) . .
O2 C1 C2 121.1(4) . .
O1 C1 C2 118.1(4) . .
C13 C2 C3 120.1(4) . .
C13 C2 C1 118.2(4) . .
C3 C2 C1 121.6(4) . .
C10 C3 C2 118.2(4) . .
C10 C3 C4 118.4(4) . .
C2 C3 C4 123.3(4) . .
C5 C4 C9 117.8(4) . .
C5 C4 C3 121.8(4) . .
C9 C4 C3 120.3(4) . .
C6 C5 C4 122.0(5) . .
C7 C6 C5 118.0(5) . .
C6 C7 C8 122.6(5) . .
C6 C7 F1 119.0(5) . .
C8 C7 F1 118.3(5) . .
C7 C8 C9 118.9(5) . .
C8 C9 C4 120.7(5) . .
C11 C10 C3 121.8(4) . .
C10 C11 C12 119.5(4) . .
C11 C12 C13 120.8(4) . .
C12 C13 C2 119.4(4) . .
C12 C13 C14 118.7(4) . .
C2 C13 C14 121.9(4) . .
C15 C14 C19 118.8(4) . .
C15 C14 C13 121.0(4) . .
C19 C14 C13 120.2(4) . .
C14 C15 C16 120.9(5) . .
C17 C16 C15 118.1(5) . .
C16 C17 C18 123.3(5) . .
C16 C17 F2 118.1(6) . .
C18 C17 F2 118.6(6) . .
C17 C18 C19 117.9(5) . .
C14 C19 C18 121.0(5) . .
C20 O3 Mn1 131.4(3) . .
C20 O4 Mn1 155.7(3) . 2_776
O4 C20 O3 126.3(4) . .
O4 C20 C21 117.7(4) . .
O3 C20 C21 116.0(4) . .
C22 C21 C32 121.1(4) . .
C22 C21 C20 120.0(3) . .
C32 C21 C20 118.8(3) . .
C21 C22 C29 118.6(4) . .
C21 C22 C23 123.1(4) . .
C29 C22 C23 118.3(4) . .
C28 C23 C24 118.1(4) . .
C28 C23 C22 121.0(4) . .
C24 C23 C22 120.8(4) . .
C25 C24 C23 120.7(4) . .
C26 C25 C24 118.8(4) . .
F3 C26 C27 118.7(5) . .
F3 C26 C25 119.1(5) . .
C27 C26 C25 122.2(4) . .
C26 C27 C28 118.9(5) . .
C27 C28 C23 121.3(4) . .
C30 C29 C22 120.7(4) . .
C29 C30 C31 120.0(4) . .
C30 C31 C32 121.2(4) . .
C31 C32 C21 118.4(4) . .
C31 C32 C33 119.2(4) . .
C21 C32 C33 122.3(3) . .
C38 C33 C34 118.3(4) . .
C38 C33 C32 120.1(4) . .
C34 C33 C32 121.5(4) . .
C35 C34 C33 121.5(4) . .
C36 C35 C34 118.0(4) . .
C37 C36 F4 118.5(4) . .
C37 C36 C35 122.6(4) . .
F4 C36 C35 118.8(4) . .
C36 C37 C38 118.4(4) . .
C33 C38 C37 121.0(4) . .
C39 O5 C42 105.8(3) . .
C39 O5 Mn1 122.4(3) . .
C42 O5 Mn1 118.1(3) . .
O5 C39 C40 105.3(4) . .
C39 C40 C41 104.7(4) . .
C42 C41 C40 104.8(4) . .
O5 C42 C41 105.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.040(3) .
Mn1 O4 2.061(3) 2_776
Mn1 O5 2.147(3) .
Mn1 O1 2.194(3) .
Mn1 O2 2.226(3) .
O1 C1 1.262(5) .
O2 C1 1.255(5) .
C1 C2 1.503(6) .
C2 C13 1.404(6) .
C2 C3 1.405(6) .
C3 C10 1.399(6) .
C3 C4 1.487(6) .
C4 C5 1.388(6) .
C4 C9 1.389(6) .
C5 C6 1.380(6) .
C6 C7 1.362(7) .
C7 C8 1.363(8) .
C7 F1 1.369(6) .
C8 C9 1.386(7) .
C10 C11 1.372(7) .
C11 C12 1.382(6) .
C12 C13 1.389(6) .
C13 C14 1.494(6) .
C14 C15 1.380(6) .
C14 C19 1.381(6) .
C15 C16 1.386(6) .
C16 C17 1.357(8) .
C17 C18 1.361(8) .
C17 F2 1.369(5) .
C18 C19 1.384(7) .
O3 C20 1.260(5) .
O4 C20 1.245(5) .
O4 Mn1 2.061(3) 2_776
C20 C21 1.517(5) .
C21 C22 1.394(5) .
C21 C32 1.406(5) .
C22 C29 1.410(5) .
C22 C23 1.493(6) .
C23 C28 1.389(6) .
C23 C24 1.395(6) .
C24 C25 1.393(6) .
C25 C26 1.369(7) .
C26 F3 1.357(5) .
C26 C27 1.362(7) .
C27 C28 1.385(6) .
C29 C30 1.379(6) .
C30 C31 1.384(6) .
C31 C32 1.395(6) .
C32 C33 1.494(6) .
C33 C38 1.387(6) .
C33 C34 1.387(5) .
C34 C35 1.382(6) .
C35 C36 1.373(6) .
C36 C37 1.367(6) .
C36 F4 1.367(5) .
C37 C38 1.387(6) .
O5 C39 1.431(5) .
O5 C42 1.440(5) .
C39 C40 1.506(7) .
C40 C41 1.524(8) .
C41 C42 1.501(7) .
