#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/69/7036966.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_7036966
loop_
_publ_author_name
'Jurić, Marijana'
'Pajić, Damir'
'Žilić, Dijana'
'Rakvin, Boris'
'Molčanov, Krešimir'
'Popović, Jasminka'
_publ_section_title
;
 Magnetic order in a novel 3D oxalate-based coordination polymer
 {[Cu(bpy)3][Mn2(C2O4)3]·H2O}n.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20626
_journal_page_last               20635
_journal_paper_doi               10.1039/c5dt02933c
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C3 Mn O6), C30 H24 Cu N6, 0.33(O3)'
_chemical_formula_sum            'C36 H24 Cu Mn2 N6 O13'
_chemical_formula_weight         921.88
_space_group_IT_number           212
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_audit_creation_date             2010-09-28T13:15:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.61240(10)
_cell_length_b                   15.61240(10)
_cell_length_c                   15.61240(10)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0696
_cell_measurement_theta_min      2.8280
_cell_volume                     3805.48(4)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4323
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'CCD, ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6585
_diffrn_reflns_theta_full        76.25
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         4.91
_exptl_absorpt_coefficient_mu    6.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.3
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1150
_reflns_number_total             1330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02933c2.cif
_cod_data_source_block           marijana-zeleni-oktaedar-abs
_cod_depositor_comments          'Adding full bibliography for 7036966.cif.'
_cod_original_formula_sum        'C36 H24 Cu1 Mn2 N6 O13'
_cod_database_code               7036966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'-y+3/4, x+1/4, z+3/4'
'y+1/4, x+3/4, -z+3/4'
'y+3/4, -x+3/4, z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'y, z, x'
'-y+1/2, -z, x+1/2'
'y+1/2, -z+1/2, -x'
'-y, z+1/2, -x+1/2'
'-z+3/4, y+1/4, x+3/4'
'-z+1/4, -y+1/4, -x+1/4'
'z+3/4, -y+3/4, x+1/4'
'z+1/4, y+3/4, -x+3/4'
'z, x, y'
'-z, x+1/2, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x+1/2, -y'
'-x+1/4, -z+1/4, -y+1/4'
'-x+3/4, z+1/4, y+3/4'
'x+3/4, -z+3/4, y+1/4'
'x+1/4, z+3/4, -y+3/4'
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_calc_flag
_atom_site_refinement_flags
O2 O 0.13527(15) 0.51335(14) 0.83545(13) 0.0621(6) Uani 1 d .
C6 C 0.125 0.56103(19) 0.68897(19) 0.0545(9) Uani 1 d S
C7 C 0.125 0.49011(18) 0.75989(18) 0.0514(9) Uani 1 d S
O3 O 0.1512(8) 0.9012(8) 0.375 0.166 Uiso 0.33 d SP
Mn1 Mn 0.15078(3) 0.65078(3) 0.84922(3) 0.0571(3) Uani 1 d S
O1 O 0.14268(16) 0.63530(13) 0.71226(14) 0.0642(6) Uani 1 d .
Cu1 Cu 0.375 0.875 0.625 0.0440(3) Uani 1 d S
N1 N 0.37869(16) 0.86050(17) 0.49048(15) 0.0559(6) Uani 1 d .
C5 C 0.37715(19) 0.7787(2) 0.46189(19) 0.0552(7) Uani 1 d .
C1 C 0.3838(3) 0.9245(3) 0.4336(3) 0.0747(9) Uani 1 d .
H1 H 0.385 0.9806 0.4538 0.09 Uiso 1 calc R
C4 C 0.3794(2) 0.7605(3) 0.3749(2) 0.0750(10) Uani 1 d .
H4 H 0.3775 0.7043 0.3553 0.09 Uiso 1 calc R
C3 C 0.3847(3) 0.8287(4) 0.3179(3) 0.0929(14) Uani 1 d .
H3 H 0.3863 0.8182 0.2592 0.111 Uiso 1 calc R
C2 C 0.3874(3) 0.9112(3) 0.3477(3) 0.0910(12) Uani 1 d .
H2 H 0.3916 0.9571 0.3099 0.109 Uiso 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 0.018 0.009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.965 0.589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.53 2.805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.031 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.049 0.032 '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
C7 O2 Mn1 113.4(2) . .
O1 C6 O1 126.3(4) 21_566 .
O1 C6 C7 116.8(2) 21_566 .
O1 C6 C7 116.8(2) . .
O2 C7 O2 124.7(4) 21_566 .
O2 C7 C6 117.65(19) 21_566 .
O2 C7 C6 117.65(19) . .
O3 O3 O3 60.000(2) 15_465 12_655
O1 Mn1 O1 99.37(8) 18_656 .
O1 Mn1 O1 99.37(8) 18_656 11_466
O1 Mn1 O1 99.37(8) . 11_466
O1 Mn1 O2 77.55(8) 18_656 18_656
O1 Mn1 O2 166.94(9) . 18_656
O1 Mn1 O2 93.66(9) 11_466 18_656
O1 Mn1 O2 93.66(9) 18_656 .
O1 Mn1 O2 77.55(8) . .
O1 Mn1 O2 166.94(9) 11_466 .
O2 Mn1 O2 89.92(9) 18_656 .
O1 Mn1 O2 166.94(9) 18_656 11_466
O1 Mn1 O2 93.66(9) . 11_466
O1 Mn1 O2 77.55(8) 11_466 11_466
O2 Mn1 O2 89.92(9) 18_656 11_466
O2 Mn1 O2 89.92(9) . 11_466
C6 O1 Mn1 114.0(2) . .
N1 Cu1 N1 77.75(14) 22_554 .
N1 Cu1 N1 94.72(9) 22_554 8_666
N1 Cu1 N1 169.10(15) . 8_666
N1 Cu1 N1 93.76(14) 22_554 18_656
N1 Cu1 N1 94.72(9) . 18_656
N1 Cu1 N1 77.75(14) 8_666 18_656
N1 Cu1 N1 169.10(15) 22_554 11_466
N1 Cu1 N1 94.72(9) . 11_466
N1 Cu1 N1 93.76(14) 8_666 11_466
N1 Cu1 N1 94.72(9) 18_656 11_466
N1 Cu1 N1 94.72(9) 22_554 15_465
N1 Cu1 N1 93.76(14) . 15_465
N1 Cu1 N1 94.72(9) 8_666 15_465
N1 Cu1 N1 169.10(15) 18_656 15_465
N1 Cu1 N1 77.75(14) 11_466 15_465
C1 N1 C5 119.1(3) . .
C1 N1 Cu1 125.5(2) . .
C5 N1 Cu1 115.4(2) . .
N1 C5 C4 121.0(3) . .
N1 C5 C5 115.76(16) . 22_554
C4 C5 C5 123.2(2) . 22_554
N1 C1 C2 122.9(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C5 C4 C3 118.2(4) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C1 C2 C3 118.5(4) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C7 1.245(3) .
O2 Mn1 2.170(2) .
C6 O1 1.246(3) 21_566
C6 O1 1.246(3) .
C6 C7 1.566(6) .
C7 O2 1.245(3) 21_566
O3 O3 1.00(3) 15_465
O3 O3 1.00(3) 12_655
Mn1 O1 2.156(2) 18_656
Mn1 O1 2.156(2) .
Mn1 O1 2.156(2) 11_466
Mn1 O2 2.170(2) 18_656
Mn1 O2 2.170(2) 11_466
Cu1 N1 2.113(2) 22_554
Cu1 N1 2.113(2) .
Cu1 N1 2.113(2) 8_666
Cu1 N1 2.113(2) 18_656
Cu1 N1 2.113(2) 11_466
Cu1 N1 2.113(2) 15_465
N1 C1 1.339(4) .
N1 C5 1.353(4) .
C5 C4 1.388(5) .
C5 C5 1.477(6) 22_554
C1 C2 1.359(6) .
C1 H1 0.93 .
C4 C3 1.390(7) .
C4 H4 0.93 .
C3 C2 1.371(7) .
C3 H3 0.93 .
C2 H2 0.93 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mn1 O2 C7 O2 -179.91(17) . 21_566
Mn1 O2 C7 C6 0.09(17) . .
O1 C6 C7 O2 6.01(17) 21_566 21_566
O1 C6 C7 O2 -173.99(17) . 21_566
O1 C6 C7 O2 -173.99(17) 21_566 .
O1 C6 C7 O2 6.01(17) . .
C7 O2 Mn1 O1 -102.08(15) . 18_656
C7 O2 Mn1 O1 -3.27(15) . .
C7 O2 Mn1 O1 74.4(4) . 11_466
C7 O2 Mn1 O2 -179.59(16) . 18_656
C7 O2 Mn1 O2 90.5(2) . 11_466
O1 C6 O1 Mn1 171.38(18) 21_566 .
C7 C6 O1 Mn1 -8.62(18) . .
O1 Mn1 O1 C6 98.4(2) 18_656 .
O1 Mn1 O1 C6 -160.39(16) 11_466 .
O2 Mn1 O1 C6 23.2(5) 18_656 .
O2 Mn1 O1 C6 6.69(16) . .
O2 Mn1 O1 C6 -82.42(16) 11_466 .
N1 Cu1 N1 C1 -178.8(3) 22_554 .
N1 Cu1 N1 C1 -131.8(3) 8_666 .
N1 Cu1 N1 C1 -86.0(2) 18_656 .
N1 Cu1 N1 C1 9.1(3) 11_466 .
N1 Cu1 N1 C1 87.1(3) 15_465 .
N1 Cu1 N1 C5 -0.07(15) 22_554 .
N1 Cu1 N1 C5 46.9(2) 8_666 .
N1 Cu1 N1 C5 92.8(3) 18_656 .
N1 Cu1 N1 C5 -172.1(2) 11_466 .
N1 Cu1 N1 C5 -94.1(2) 15_465 .
C1 N1 C5 C4 -1.0(5) . .
Cu1 N1 C5 C4 -179.9(2) . .
C1 N1 C5 C5 179.0(3) . 22_554
Cu1 N1 C5 C5 0.2(4) . 22_554
C5 N1 C1 C2 0.1(6) . .
Cu1 N1 C1 C2 178.9(3) . .
N1 C5 C4 C3 1.0(5) . .
C5 C5 C4 C3 -179.1(4) 22_554 .
C5 C4 C3 C2 0.0(6) . .
N1 C1 C2 C3 0.8(6) . .
C4 C3 C2 C1 -0.8(6) . .
