#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179880 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017686.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_7017686
loop_
_publ_author_name
'Biswas, Saptarshi'
'Naiya, Subrata'
'Gómez-García, Carlos J'
'Ghosh, Ashutosh'
_publ_section_title
;
 Synthesis of the first heterometalic star-shaped oxido-bridged MnCu3
 complex and its conversion into trinuclear species modulated by
 pseudohalides (N3(-), NCS- and NCO-): structural analyses and magnetic
 properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              462
_journal_page_last               473
_journal_paper_doi               10.1039/c1dt11333j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38 H40 Cu2 Mn N10 O4'
_chemical_formula_sum            'C38 H40 Cu2 Mn N10 O4'
_chemical_formula_weight         882.84
_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                 97.2420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7481(6)
_cell_length_b                   10.0972(3)
_cell_length_c                   17.6258(5)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      35.3
_cell_measurement_theta_min      1.8
_cell_volume                     4016.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39682
_diffrn_reflns_theta_full        35.35
_diffrn_reflns_theta_max         35.35
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       RECTANGULAR
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.633
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         8948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1267P)²+1.1389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5696
_reflns_number_total             9007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11333j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7017686
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
Cu1 Cu 0.934843(11) 0.02119(3) 0.682509(16) 0.03872(11) Uani 1 1 d .
Mn1 Mn 1.0000 -0.23921(5) 0.7500 0.04558(14) Uani 1 2 d S
O1 O 1.01476(8) -0.03195(18) 0.67922(10) 0.0451(4) Uani 1 1 d .
N5 N 1.11473(18) -0.4419(5) 0.6255(3) 0.1088(14) Uani 1 1 d .
O2 O 0.91878(8) -0.16498(17) 0.69669(11) 0.0484(4) Uani 1 1 d .
N1 N 0.95260(10) 0.1937(2) 0.64065(14) 0.0497(5) Uani 1 1 d .
N2 N 0.85500(10) 0.0628(2) 0.70652(15) 0.0525(5) Uani 1 1 d .
C1 C 1.04451(11) -0.0019(2) 0.62189(13) 0.0416(5) Uani 1 1 d .
N4 N 1.07259(14) -0.4074(3) 0.64965(18) 0.0671(7) Uani 1 1 d .
C7 C 0.98817(14) 0.2109(3) 0.58896(15) 0.0529(6) Uani 1 1 d .
N3 N 1.02802(15) -0.3771(3) 0.67217(19) 0.0732(8) Uani 1 1 d .
C6 C 1.03133(11) 0.1105(3) 0.57389(13) 0.0480(6) Uani 1 1 d .
C15 C 0.76247(14) -0.2039(4) 0.62379(19) 0.0678(9) Uani 1 1 d .
H15 H 0.7266 -0.1594 0.6221 0.081 Uiso 1 1 calc R
C10 C 0.90025(16) 0.2802(3) 0.7436(2) 0.0688(9) Uani 1 1 d .
H10A H 0.9336 0.2405 0.7754 0.083 Uiso 1 1 calc R
H10B H 0.8919 0.3645 0.7665 0.083 Uiso 1 1 calc R
C14 C 0.81408(11) -0.1470(3) 0.66242(15) 0.0505(6) Uani 1 1 d .
C5 C 1.06626(15) 0.1282(4) 0.51374(16) 0.0654(9) Uani 1 1 d .
H5 H 1.0579 0.1990 0.4804 0.079 Uiso 1 1 calc R
C19 C 0.86796(11) -0.2171(2) 0.66448(14) 0.0454(5) Uani 1 1 d .
C2 C 1.09230(12) -0.0838(3) 0.61045(17) 0.0550(6) Uani 1 1 d .
H2 H 1.1019 -0.1544 0.6435 0.066 Uiso 1 1 calc R
C3 C 1.12556(15) -0.0621(5) 0.5512(2) 0.0729(10) Uani 1 1 d .
H3 H 1.1567 -0.1184 0.5437 0.087 Uiso 1 1 calc R
C11 C 0.84741(17) 0.1920(4) 0.7440(3) 0.0794(11) Uani 1 1 d .
H11A H 0.8404 0.1767 0.7964 0.095 Uiso 1 1 calc R
H11B H 0.8128 0.2363 0.7178 0.095 Uiso 1 1 calc R
C4 C 1.11161(18) 0.0458(5) 0.50268(19) 0.0804(12) Uani 1 1 d .
H4 H 1.1335 0.0614 0.4625 0.096 Uiso 1 1 calc R
C18 C 0.86852(16) -0.3427(3) 0.6323(2) 0.0651(8) Uani 1 1 d .
H18 H 0.9034 -0.3917 0.6365 0.078 Uiso 1 1 calc R
C16 C 0.76454(19) -0.3261(4) 0.5881(2) 0.0827(12) Uani 1 1 d .
H16 H 0.7306 -0.3611 0.5604 0.099 Uiso 1 1 calc R
C17 C 0.8164(2) -0.3945(4) 0.5938(2) 0.0824(11) Uani 1 1 d .
H17 H 0.8171 -0.4778 0.5714 0.099 Uiso 1 1 calc R
C13 C 0.81108(13) -0.0181(4) 0.6998(2) 0.0628(8) Uani 1 1 d .
C9 C 0.91782(18) 0.3054(3) 0.6652(2) 0.0727(9) Uani 1 1 d .
H9A H 0.8825 0.3176 0.6289 0.087 Uiso 1 1 calc R
H9B H 0.9411 0.3859 0.6662 0.087 Uiso 1 1 calc R
C8 C 0.9880(2) 0.3398(4) 0.5450(2) 0.0868(12) Uani 1 1 d .
H8A H 0.9577 0.3970 0.5599 0.130 Uiso 1 1 calc R
H8B H 0.9801 0.3220 0.4911 0.130 Uiso 1 1 calc R
H8C H 1.0259 0.3821 0.5560 0.130 Uiso 1 1 calc R
C12 C 0.7533(2) 0.0146(6) 0.7311(4) 0.119(2) Uani 1 1 d .
H12A H 0.7560 0.1013 0.7537 0.179 Uiso 1 1 calc R
H12B H 0.7463 -0.0496 0.7692 0.179 Uiso 1 1 calc R
H12C H 0.7211 0.0127 0.6902 0.179 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'
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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O2 85.80(8) . .
O1 Cu1 N1 89.78(9) . .
O2 Cu1 N1 164.85(9) . .
O1 Cu1 N2 168.76(9) . .
O2 Cu1 N2 89.16(10) . .
N1 Cu1 N2 97.55(10) . .
O2 Mn1 O2 138.23(9) 2_756 .
O2 Mn1 N3 105.38(11) 2_756 2_756
O2 Mn1 N3 101.86(10) . 2_756
O2 Mn1 N3 101.86(10) 2_756 .
O2 Mn1 N3 105.38(11) . .
N3 Mn1 N3 97.35(19) 2_756 .
O2 Mn1 O1 75.94(7) 2_756 .
O2 Mn1 O1 68.99(7) . .
N3 Mn1 O1 162.81(10) 2_756 .
N3 Mn1 O1 99.14(10) . .
O2 Mn1 O1 68.99(7) 2_756 2_756
O2 Mn1 O1 75.94(7) . 2_756
N3 Mn1 O1 99.14(10) 2_756 2_756
N3 Mn1 O1 162.81(10) . 2_756
O1 Mn1 O1 64.96(9) . 2_756
C1 O1 Cu1 122.83(16) . .
C1 O1 Mn1 133.91(16) . .
Cu1 O1 Mn1 91.84(7) . .
C19 O2 Cu1 119.79(16) . .
C19 O2 Mn1 135.80(16) . .
Cu1 O2 Mn1 103.54(8) . .
C7 N1 C9 120.4(3) . .
C7 N1 Cu1 123.97(19) . .
C9 N1 Cu1 115.3(2) . .
C13 N2 C11 117.9(3) . .
C13 N2 Cu1 125.1(2) . .
C11 N2 Cu1 116.6(2) . .
O1 C1 C2 117.2(2) . .
O1 C1 C6 123.2(2) . .
C2 C1 C6 119.6(2) . .
N5 N4 N3 176.6(4) . .
N1 C7 C6 121.7(2) . .
N1 C7 C8 120.7(3) . .
C6 C7 C8 117.6(3) . .
N4 N3 Mn1 137.4(3) . .
C5 C6 C1 116.7(3) . .
C5 C6 C7 120.2(3) . .
C1 C6 C7 122.8(2) . .
C16 C15 C14 120.7(3) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C11 C10 C9 114.2(3) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C15 C14 C19 118.5(3) . .
C15 C14 C13 119.9(3) . .
C19 C14 C13 121.6(2) . .
C4 C5 C6 122.6(3) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
O2 C19 C18 118.9(3) . .
O2 C19 C14 121.1(2) . .
C18 C19 C14 120.0(2) . .
C3 C2 C1 121.6(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 118.8(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
N2 C11 C10 112.5(3) . .
N2 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
N2 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C5 C4 C3 120.5(3) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C17 C18 C19 119.4(3) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
C17 C16 C15 119.8(3) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 121.5(4) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
N2 C13 C14 121.8(3) . .
N2 C13 C12 121.7(4) . .
C14 C13 C12 116.5(3) . .
N1 C9 C10 110.8(3) . .
N1 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N1 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.4 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9033(18) .
Cu1 O2 1.9372(17) .
Cu1 N1 1.954(2) .
Cu1 N2 1.962(2) .
Mn1 O2 2.1026(18) 2_756
Mn1 O2 2.1026(18) .
Mn1 N3 2.109(3) 2_756
Mn1 N3 2.109(3) .
Mn1 O1 2.4808(17) .
Mn1 O1 2.4808(17) 2_756
O1 C1 1.320(3) .
N5 N4 1.150(5) .
O2 C19 1.330(3) .
N1 C7 1.304(4) .
N1 C9 1.474(4) .
N2 C13 1.284(4) .
N2 C11 1.482(4) .
C1 C2 1.400(4) .
C1 C6 1.425(4) .
N4 N3 1.175(4) .
C7 C6 1.459(5) .
C7 C8 1.514(4) .
C6 C5 1.414(4) .
C15 C16 1.388(6) .
C15 C14 1.404(4) .
C15 H15 0.9300 .
C10 C11 1.497(5) .
C10 C9 1.507(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C14 C19 1.412(4) .
C14 C13 1.464(5) .
C5 C4 1.358(6) .
C5 H5 0.9300 .
C19 C18 1.390(4) .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.396(7) .
C3 H3 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C4 H4 0.9300 .
C18 C17 1.391(5) .
C18 H18 0.9300 .
C16 C17 1.361(7) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C13 C12 1.525(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
