#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:42:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180481 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/50/7215038.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_7215038
loop_
_publ_author_name
'Kim, YooJin'
'Jung, Duk-Young'
_publ_section_title
;
 Structure evolution and coordination modes of metal-carboxylate
 frameworks with robust linear trinuclear complexes as building units
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4567
_journal_paper_doi               10.1039/c2ce25099c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C62 H40 Mn3 N4 O15'
_chemical_formula_sum            'C62 H40 Mn3 N4 O15'
_chemical_formula_weight         1245.80
_chemical_name_common            Mn3(obc)3(bpy)2
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 92.986(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.271(4)
_cell_length_b                   17.077(4)
_cell_length_c                   25.897(6)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      6.2
_cell_volume                     6303(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5627
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.00031(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0467
_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)+(0.0418P)²+18.0622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                4286
_reflns_number_total             5399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25099c.txt
_cod_data_source_block           mn3mi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_database_code               7215038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mn1 Mn 0.00772(3) 0.17698(3) 0.491873(18) 0.03387(17) Uani 1 1 d .
Mn2 Mn 0.2500 0.2500 0.5000 0.02921(18) Uani 1 2 d S
O1 O 0.06953(18) 0.10420(18) 0.54870(10) 0.0556(7) Uani 1 1 d .
O4 O 0.48331(18) 0.22536(18) 0.46027(10) 0.0535(7) Uani 1 1 d .
O5 O 0.21321(18) 0.15741(15) 0.55329(9) 0.0464(6) Uani 1 1 d .
O6 O 0.34091(18) 0.16958(15) 0.46020(9) 0.0455(6) Uani 1 1 d .
O8 O 0.5000 0.0408(2) 0.2500 0.0441(8) Uani 1 2 d S
N1 N -0.0998(3) 0.24288(19) 0.44055(13) 0.0532(8) Uani 1 1 d .
N2 N -0.13337(19) 0.11664(17) 0.49677(11) 0.0397(7) Uani 1 1 d .
C1 C 0.1538(2) 0.1094(2) 0.56676(12) 0.0379(8) Uani 1 1 d .
C2 C 0.1818(2) 0.0500(2) 0.60824(12) 0.0374(8) Uani 1 1 d .
C3 C 0.1215(3) -0.0110(2) 0.61916(13) 0.0456(9) Uani 1 1 d .
H3 H 0.0627 -0.0136 0.6020 0.055 Uiso 1 1 calc R
C4 C 0.1474(3) -0.0681(2) 0.65523(14) 0.0517(10) Uani 1 1 d .
H4 H 0.1070 -0.1093 0.6618 0.062 Uiso 1 1 calc R
C6 C 0.2949(3) -0.0020(3) 0.67183(15) 0.0528(10) Uani 1 1 d .
H6 H 0.3526 0.0015 0.6901 0.063 Uiso 1 1 calc R
C7 C 0.2691(3) 0.0540(2) 0.63484(14) 0.0491(9) Uani 1 1 d .
H7 H 0.3103 0.0943 0.6278 0.059 Uiso 1 1 calc R
C15 C 0.4181(2) 0.1825(2) 0.44080(12) 0.0365(7) Uani 1 1 d .
C16 C 0.4376(2) 0.1460(2) 0.38932(12) 0.0345(7) Uani 1 1 d .
C17 C 0.4998(2) 0.1823(2) 0.35758(13) 0.0407(8) Uani 1 1 d .
H17 H 0.5290 0.2286 0.3686 0.049 Uiso 1 1 calc R
C18 C 0.5196(2) 0.1514(2) 0.31006(13) 0.0419(8) Uani 1 1 d .
H18 H 0.5605 0.1770 0.2889 0.050 Uiso 1 1 calc R
C19 C 0.4772(2) 0.0812(2) 0.29448(11) 0.0352(7) Uani 1 1 d .
C20 C 0.4138(3) 0.0455(2) 0.32490(13) 0.0431(8) Uani 1 1 d .
H20 H 0.3842 -0.0005 0.3137 0.052 Uiso 1 1 calc R
C21 C 0.3940(3) 0.0777(2) 0.37217(13) 0.0438(8) Uani 1 1 d .
H21 H 0.3509 0.0533 0.3926 0.053 Uiso 1 1 calc R
C22 C -0.0783(4) 0.3069(3) 0.4138(2) 0.0832(16) Uani 1 1 d .
H22 H -0.0165 0.3244 0.4147 0.100 Uiso 1 1 calc R
C23 C -0.1466(7) 0.3474(4) 0.3848(3) 0.120(3) Uani 1 1 d .
H23 H -0.1305 0.3916 0.3662 0.144 Uiso 1 1 calc R
C24 C -0.2365(7) 0.3229(5) 0.3834(3) 0.134(3) Uani 1 1 d .
H24 H -0.2822 0.3494 0.3634 0.160 Uiso 1 1 calc R
C25 C -0.2602(5) 0.2587(4) 0.4117(3) 0.099(2) Uani 1 1 d .
H25 H -0.3223 0.2424 0.4121 0.119 Uiso 1 1 calc R
C26 C -0.1899(3) 0.2184(2) 0.43972(15) 0.0526(10) Uani 1 1 d .
C27 C -0.2079(2) 0.1465(2) 0.46907(15) 0.0458(9) Uani 1 1 d .
C28 C -0.2954(3) 0.1094(3) 0.46851(19) 0.0698(13) Uani 1 1 d .
H28 H -0.3470 0.1312 0.4503 0.084 Uiso 1 1 calc R
C29 C -0.3043(3) 0.0401(4) 0.4953(2) 0.0791(15) Uani 1 1 d .
H29 H -0.3619 0.0146 0.4949 0.095 Uiso 1 1 calc R
C30 C -0.2284(3) 0.0091(3) 0.52239(19) 0.0653(12) Uani 1 1 d .
H30 H -0.2333 -0.0378 0.5403 0.078 Uiso 1 1 calc R
C31 C -0.1447(3) 0.0488(2) 0.52260(15) 0.0503(9) Uani 1 1 d .
H31 H -0.0932 0.0280 0.5414 0.060 Uiso 1 1 calc R
C5 C 0.2341(3) -0.0630(2) 0.68130(13) 0.0489(9) Uani 1 1 d .
O7 O 0.2646(2) -0.12203(19) 0.71584(10) 0.0642(9) Uani 1 1 d .
O2 O 0.13516(16) -0.21836(15) 0.94065(8) 0.0402(6) Uani 1 1 d .
O3 O 0.05323(18) -0.11041(16) 0.92541(9) 0.0501(7) Uani 1 1 d .
C8 C 0.2236(3) -0.1296(2) 0.76275(13) 0.0460(9) Uani 1 1 d .
C9 C 0.1660(3) -0.0718(2) 0.78256(14) 0.0523(10) Uani 1 1 d .
H9 H 0.1512 -0.0268 0.7637 0.063 Uiso 1 1 calc R
C10 C 0.1314(3) -0.0834(2) 0.83127(14) 0.0485(9) Uani 1 1 d .
H10 H 0.0922 -0.0459 0.8447 0.058 Uiso 1 1 calc R
C11 C 0.1541(2) -0.1496(2) 0.86019(12) 0.0376(8) Uani 1 1 d .
C12 C 0.2122(3) -0.2059(2) 0.84006(13) 0.0421(8) Uani 1 1 d .
H12 H 0.2282 -0.2504 0.8593 0.051 Uiso 1 1 calc R
C13 C 0.2466(3) -0.1957(2) 0.79116(13) 0.0468(9) Uani 1 1 d .
H13 H 0.2851 -0.2337 0.7776 0.056 Uiso 1 1 calc R
C14 C 0.1129(2) -0.1600(2) 0.91184(12) 0.0358(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'
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
O4 Mn1 O1 92.68(12) 7_556 .
O4 Mn1 O3 150.95(10) 7_556 6
O1 Mn1 O3 96.50(12) . 6
O4 Mn1 N2 110.98(11) 7_556 .
O1 Mn1 N2 91.93(10) . .
O3 Mn1 N2 96.23(10) 6 .
O4 Mn1 N1 88.29(12) 7_556 .
O1 Mn1 N1 162.61(12) . .
O3 Mn1 N1 90.93(12) 6 .
N2 Mn1 N1 71.59(12) . .
O4 Mn1 O2 93.91(10) 7_556 6
O1 Mn1 O2 105.02(10) . 6
O3 Mn1 O2 57.09(9) 6 6
N2 Mn1 O2 149.28(9) . 6
N1 Mn1 O2 92.22(11) . 6
O4 Mn1 C14 122.49(11) 7_556 6
O1 Mn1 C14 104.58(11) . 6
O3 Mn1 C14 28.46(10) 6 6
N2 Mn1 C14 122.44(10) . 6
N1 Mn1 C14 89.39(12) . 6
O2 Mn1 C14 28.82(9) 6 6
O5 Mn2 O5 180 7_556 .
O5 Mn2 O6 90.65(10) 7_556 7_556
O5 Mn2 O6 89.35(10) . 7_556
O5 Mn2 O6 89.35(10) 7_556 .
O5 Mn2 O6 90.65(10) . .
O6 Mn2 O6 180 7_556 .
O5 Mn2 O2 86.14(9) 7_556 6
O5 Mn2 O2 93.86(9) . 6
O6 Mn2 O2 92.51(9) 7_556 6
O6 Mn2 O2 87.49(9) . 6
O5 Mn2 O2 93.86(9) 7_556 4_556
O5 Mn2 O2 86.14(9) . 4_556
O6 Mn2 O2 87.49(9) 7_556 4_556
O6 Mn2 O2 92.51(9) . 4_556
O2 Mn2 O2 180 6 4_556
C1 O1 Mn1 125.1(2) . .
C15 O4 Mn1 136.2(2) . 7_556
C1 O5 Mn2 147.8(2) . .
C15 O6 Mn2 129.4(2) . .
C19 O8 C19 120.8(4) . 2_655
C22 N1 C26 119.3(4) . .
C22 N1 Mn1 122.7(3) . .
C26 N1 Mn1 117.9(3) . .
C31 N2 C27 118.4(3) . .
C31 N2 Mn1 123.1(2) . .
C27 N2 Mn1 118.3(2) . .
O5 C1 O1 126.1(3) . .
O5 C1 C2 118.8(3) . .
O1 C1 C2 115.1(3) . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 120.1(3) . .
C7 C2 C1 121.0(3) . .
C4 C3 C2 121.2(3) . .
C5 C4 C3 119.0(4) . .
C5 C6 C7 119.6(4) . .
C6 C7 C2 120.4(4) . .
O6 C15 O4 125.8(3) . .
O6 C15 C16 119.2(3) . .
O4 C15 C16 115.1(3) . .
C21 C16 C17 118.5(3) . .
C21 C16 C15 122.0(3) . .
C17 C16 C15 119.5(3) . .
C18 C17 C16 121.6(3) . .
C17 C18 C19 118.8(3) . .
C20 C19 C18 120.4(3) . .
C20 C19 O8 116.3(3) . .
C18 C19 O8 123.2(3) . .
C19 C20 C21 120.1(3) . .
C16 C21 C20 120.6(3) . .
N1 C22 C23 121.0(6) . .
C24 C23 C22 120.1(6) . .
C23 C24 C25 119.7(6) . .
C24 C25 C26 118.9(6) . .
N1 C26 C25 121.0(5) . .
N1 C26 C27 116.2(3) . .
C25 C26 C27 122.8(5) . .
N2 C27 C28 120.8(4) . .
N2 C27 C26 115.7(3) . .
C28 C27 C26 123.5(4) . .
C29 C28 C27 119.2(4) . .
C30 C29 C28 120.0(4) . .
C29 C30 C31 118.5(5) . .
N2 C31 C30 123.2(4) . .
C4 C5 C6 120.9(3) . .
C4 C5 O7 120.5(4) . .
C6 C5 O7 118.5(3) . .
C8 O7 C5 119.8(3) . .
C14 O2 Mn2 137.5(2) . 4_546
C14 O2 Mn1 85.45(18) . 6_556
Mn2 O2 Mn1 103.75(9) 4_546 6_556
C14 O3 Mn1 95.9(2) . 6_556
C13 C8 O7 116.5(3) . .
C13 C8 C9 120.7(3) . .
O7 C8 C9 122.7(3) . .
C10 C9 C8 118.3(3) . .
C11 C10 C9 121.5(3) . .
C10 C11 C12 119.3(3) . .
C10 C11 C14 119.2(3) . .
C12 C11 C14 121.5(3) . .
C11 C12 C13 120.0(3) . .
C8 C13 C12 120.2(3) . .
O3 C14 O2 120.8(3) . .
O3 C14 C11 118.0(3) . .
O2 C14 C11 121.1(3) . .
O3 C14 Mn1 55.67(17) . 6_556
O2 C14 Mn1 65.74(16) . 6_556
C11 C14 Mn1 168.4(2) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O4 2.078(3) 7_556
Mn1 O1 2.086(3) .
Mn1 O3 2.189(3) 6
Mn1 N2 2.271(3) .
Mn1 N1 2.275(3) .
Mn1 O2 2.412(2) 6
Mn1 C14 2.637(3) 6
Mn2 O5 2.181(2) 7_556
Mn2 O5 2.181(2) .
Mn2 O6 2.184(2) 7_556
Mn2 O6 2.184(2) .
Mn2 O2 2.253(2) 6
Mn2 O2 2.253(2) 4_556
O1 C1 1.270(4) .
O4 C15 1.268(4) .
O4 Mn1 2.078(3) 7_556
O5 C1 1.243(4) .
O6 C15 1.254(4) .
O8 C19 1.395(4) .
O8 C19 1.395(4) 2_655
N1 C22 1.339(6) .
N1 C26 1.351(5) .
N2 C31 1.351(5) .
N2 C27 1.352(4) .
C1 C2 1.515(5) .
C2 C3 1.390(5) .
C2 C7 1.393(5) .
C3 C4 1.388(5) .
C4 C5 1.381(5) .
C6 C5 1.386(6) .
C6 C7 1.389(5) .
C15 C16 1.510(4) .
C16 C21 1.385(5) .
C16 C17 1.387(5) .
C17 C18 1.382(5) .
C18 C19 1.393(5) .
C19 C20 1.373(5) .
C20 C21 1.385(5) .
C22 C23 1.385(8) .
C23 C24 1.348(11) .
C24 C25 1.371(10) .
C25 C26 1.390(6) .
C26 C27 1.473(6) .
C27 C28 1.400(6) .
C28 C29 1.381(7) .
C29 C30 1.367(7) .
C30 C31 1.374(6) .
C5 O7 1.402(4) .
O7 C8 1.381(4) .
O2 C14 1.275(4) .
O2 Mn2 2.253(2) 4_546
O2 Mn1 2.412(2) 6_556
O3 C14 1.263(4) .
O3 Mn1 2.189(3) 6_556
C8 C13 1.378(5) .
C8 C9 1.399(5) .
C9 C10 1.393(5) .
C10 C11 1.385(5) .
C11 C12 1.389(5) .
C11 C14 1.500(4) .
C12 C13 1.392(5) .
C14 Mn1 2.637(3) 6_556
