#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020241.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_7020241
loop_
_publ_author_name
'Viciano-Chumillas, Marta'
'Giménez-Marqués, Mónica'
'Tanase, Stefania'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Smits, Jan M. M.'
'de Gelder, René'
'Jos de Jongh, L.'
'Reedijk, Jan'
_publ_section_title
;
 Mononuclear and dinuclear manganese compounds stabilized by
 supramolecular interactions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10249
_journal_page_last               10257
_journal_paper_doi               10.1039/c2dt31060k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H46 Cl Mn N4 O10'
_chemical_formula_weight         809.18
_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                 102.35(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.861
_cell_length_b                   11.252(2)
_cell_length_c                   18.074(3)
_cell_measurement_reflns_used    27407
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.28
_cell_volume                     3945.6(11)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-scan
_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  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27407
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.201
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4066
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0647
_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)+(0.0823P)²+13.4134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                2545
_reflns_number_total             4066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31060k.txt
_cod_data_source_block           mgm20
_cod_original_cell_volume        3945.6(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020241
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 0.2500 0.2500 0.0000 0.0357(3) Uani 1 2 d S
O10 O 0.27605(15) 0.1996(3) 0.10003(17) 0.0421(7) Uani 1 1 d .
C11 C 0.2499(2) 0.2224(4) 0.1614(2) 0.0366(10) Uani 1 1 d .
C12 C 0.1966(2) 0.3061(4) 0.1626(2) 0.0344(9) Uani 1 1 d .
C13 C 0.1742(2) 0.3233(4) 0.2308(3) 0.0419(11) Uani 1 1 d .
H13A H 0.1382 0.3784 0.2318 0.050 Uiso 1 1 calc R
C14 C 0.2030(2) 0.2628(4) 0.2956(3) 0.0491(12) Uani 1 1 d .
H14A H 0.1878 0.2766 0.3412 0.059 Uiso 1 1 calc R
C15 C 0.2551(3) 0.1804(5) 0.2936(3) 0.0528(13) Uani 1 1 d .
H15A H 0.2756 0.1382 0.3383 0.063 Uiso 1 1 calc R
C16 C 0.2773(2) 0.1596(4) 0.2276(3) 0.0464(11) Uani 1 1 d .
H16A H 0.3118 0.1013 0.2271 0.056 Uiso 1 1 calc R
N21 N 0.17704(17) 0.3531(3) 0.02757(19) 0.0359(8) Uani 1 1 d .
C22 C 0.16485(19) 0.3760(3) 0.0959(2) 0.0315(9) Uani 1 1 d .
C23 C 0.11966(19) 0.4745(3) 0.0906(2) 0.0317(9) Uani 1 1 d .
H23A H 0.1023 0.5091 0.1307 0.038 Uiso 1 1 calc R
C24 C 0.10590(19) 0.5102(3) 0.0161(2) 0.0288(8) Uani 1 1 d .
N25 N 0.14163(17) 0.4350(3) -0.02077(19) 0.0339(8) Uani 1 1 d .
H25A H 0.1417 0.4391 -0.0694 0.041 Uiso 1 1 calc R
C31 C 0.06480(19) 0.6115(3) -0.0206(2) 0.0297(8) Uani 1 1 d .
C32 C 0.0566(2) 0.6337(4) -0.0972(2) 0.0386(10) Uani 1 1 d .
H32A H 0.0770 0.5825 -0.1280 0.046 Uiso 1 1 calc R
C33 C 0.0182(3) 0.7314(4) -0.1289(3) 0.0525(13) Uani 1 1 d .
H33A H 0.0123 0.7462 -0.1817 0.063 Uiso 1 1 calc R
C34 C -0.0118(3) 0.8076(5) -0.0849(3) 0.0534(13) Uani 1 1 d .
H34A H -0.0373 0.8748 -0.1071 0.064 Uiso 1 1 calc R
C35 C -0.0041(3) 0.7848(4) -0.0089(3) 0.0500(12) Uani 1 1 d .
H35A H -0.0249 0.8359 0.0216 0.060 Uiso 1 1 calc R
C36 C 0.0338(2) 0.6875(4) 0.0234(3) 0.0414(10) Uani 1 1 d .
H36A H 0.0389 0.6722 0.0760 0.050 Uiso 1 1 calc R
O1 O 0.32502(17) 0.4016(3) 0.02554(19) 0.0538(9) Uani 1 1 d D
H1 H 0.3343 0.4189 0.0711 0.081 Uiso 1 1 d D
C1 C 0.3368(3) 0.5008(4) -0.0198(3) 0.0599(14) Uani 1 1 d D
H1A H 0.3163 0.4835 -0.0735 0.072 Uiso 1 1 calc R
H1B H 0.3871 0.5109 -0.0149 0.072 Uiso 1 1 calc R
C2 C 0.3076(3) 0.6130(5) 0.0017(4) 0.0806(19) Uani 1 1 d .
H2A H 0.3129 0.6754 -0.0345 0.121 Uiso 1 1 calc R
H2B H 0.3320 0.6364 0.0527 0.121 Uiso 1 1 calc R
H2C H 0.2586 0.6018 0.0012 0.121 Uiso 1 1 calc R
O2 O 0.4142(2) 0.4102(3) 0.1581(2) 0.0670(11) Uani 1 1 d .
H2D H 0.4337 0.3485 0.1784 0.101 Uiso 1 1 calc R
C3 C 0.3980(7) 0.4827(8) 0.2129(6) 0.154(4) Uani 1 1 d DU
H3A H 0.3584 0.5322 0.1879 0.184 Uiso 1 1 calc R
H3B H 0.4375 0.5374 0.2290 0.184 Uiso 1 1 calc R
C4 C 0.3817(5) 0.4369(9) 0.2795(5) 0.123(3) Uani 1 1 d D
H4A H 0.3726 0.5026 0.3116 0.184 Uiso 1 1 calc R
H4B H 0.4204 0.3895 0.3071 0.184 Uiso 1 1 calc R
H4C H 0.3406 0.3866 0.2661 0.184 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.11755(14) 0.2500 0.0516(5) Uani 1 2 d S
O3 O 0.4822(5) 0.1860(7) 0.1851(4) 0.190(3) Uani 1 1 d U
O4 O 0.5539(2) 0.0447(6) 0.2391(3) 0.1088(19) Uani 1 1 d U
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'
Cl Cl 0.1484 0.1585 '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
O10 Mn1 O10 180.00(19) 7 .
O10 Mn1 N21 89.97(13) 7 .
O10 Mn1 N21 90.03(13) . .
O10 Mn1 N21 90.03(13) 7 7
O10 Mn1 N21 89.97(13) . 7
N21 Mn1 N21 180.0(2) . 7
O10 Mn1 O1 90.14(13) 7 .
O10 Mn1 O1 89.86(13) . .
N21 Mn1 O1 89.55(13) . .
N21 Mn1 O1 90.45(13) 7 .
O10 Mn1 O1 89.86(13) 7 7
O10 Mn1 O1 90.14(13) . 7
N21 Mn1 O1 90.45(13) . 7
N21 Mn1 O1 89.55(13) 7 7
O1 Mn1 O1 180.00(14) . 7
C11 O10 Mn1 131.8(3) . .
O10 C11 C16 117.5(4) . .
O10 C11 C12 124.0(4) . .
C16 C11 C12 118.6(4) . .
C13 C12 C11 118.6(4) . .
C13 C12 C22 119.0(4) . .
C11 C12 C22 122.4(4) . .
C14 C13 C12 121.8(4) . .
C14 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14A 120.5 . .
C15 C14 H14A 120.5 . .
C16 C15 C14 120.8(4) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C15 C16 C11 121.2(4) . .
C15 C16 H16A 119.4 . .
C11 C16 H16A 119.4 . .
C22 N21 N25 107.1(3) . .
C22 N21 Mn1 128.8(3) . .
N25 N21 Mn1 122.4(3) . .
N21 C22 C23 109.0(3) . .
N21 C22 C12 121.8(4) . .
C23 C22 C12 129.1(4) . .
C24 C23 C22 106.6(3) . .
C24 C23 H23A 126.7 . .
C22 C23 H23A 126.7 . .
N25 C24 C23 106.4(3) . .
N25 C24 C31 123.6(3) . .
C23 C24 C31 129.9(4) . .
N21 N25 C24 110.9(3) . .
N21 N25 H25A 124.5 . .
C24 N25 H25A 124.5 . .
C32 C31 C36 119.3(4) . .
C32 C31 C24 121.8(4) . .
C36 C31 C24 119.0(4) . .
C31 C32 C33 119.6(4) . .
C31 C32 H32A 120.2 . .
C33 C32 H32A 120.2 . .
C34 C33 C32 121.1(4) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C35 C34 C33 119.3(4) . .
C35 C34 H34A 120.4 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 120.2(4) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C35 C36 C31 120.6(4) . .
C35 C36 H36A 119.7 . .
C31 C36 H36A 119.7 . .
C1 O1 Mn1 131.0(3) . .
C1 O1 H1 110.9 . .
Mn1 O1 H1 112.3 . .
O1 C1 C2 113.3(5) . .
O1 C1 H1A 108.9 . .
C2 C1 H1A 108.9 . .
O1 C1 H1B 108.9 . .
C2 C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 O2 H2D 109.5 . .
O2 C3 C4 122.0(8) . .
O2 C3 H3A 106.8 . .
C4 C3 H3A 106.8 . .
O2 C3 H3B 106.8 . .
C4 C3 H3B 106.8 . .
H3A C3 H3B 106.7 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 Cl1 O3 112.4(7) 2_655 .
O3 Cl1 O4 105.7(3) 2_655 2_655
O3 Cl1 O4 112.4(5) . 2_655
O3 Cl1 O4 112.4(5) 2_655 .
O3 Cl1 O4 105.7(3) . .
O4 Cl1 O4 108.1(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O10 1.860(3) 7
Mn1 O10 1.860(3) .
Mn1 N21 2.001(3) .
Mn1 N21 2.001(3) 7
Mn1 O1 2.247(3) .
Mn1 O1 2.247(3) 7
O10 C11 1.347(5) .
C11 C16 1.396(6) .
C11 C12 1.420(6) .
C12 C13 1.411(6) .
C12 C22 1.464(5) .
C13 C14 1.370(6) .
C13 H13A 0.9500 .
C14 C15 1.395(7) .
C14 H14A 0.9500 .
C15 C16 1.377(7) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
N21 C22 1.334(5) .
N21 N25 1.358(4) .
C22 C23 1.417(5) .
C23 C24 1.376(6) .
C23 H23A 0.9500 .
C24 N25 1.366(5) .
C24 C31 1.475(5) .
N25 H25A 0.8800 .
C31 C32 1.381(6) .
C31 C36 1.398(6) .
C32 C33 1.390(6) .
C32 H32A 0.9500 .
C33 C34 1.388(7) .
C33 H33A 0.9500 .
C34 C35 1.374(7) .
C34 H34A 0.9500 .
C35 C36 1.386(6) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
O1 C1 1.433(6) .
O1 H1 0.8280 .
C1 C2 1.476(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O2 C3 1.373(9) .
O2 H2D 0.8400 .
C3 C4 1.410(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
Cl1 O3 1.385(5) 2_655
Cl1 O3 1.385(5) .
Cl1 O4 1.395(5) 2_655
Cl1 O4 1.395(5) .
