#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (Sun 14 de Feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026918.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_7026918
loop_
_publ_author_name
'Gómez, Verónica'
'Corbella, Montserrat'
'Font-Bardia, Mercé'
'Calvet, Teresa'
_publ_section_title
;
 A μ(1,1)- or μ(1,3)-carboxylate bridge makes the difference in the
 magnetic properties of dinuclear Mn(II) compounds.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11664
_journal_page_last               11674
_journal_paper_doi               10.1039/c0dt00902d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C64 H46 Mn2 N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C64 H46 Cl2 Mn2 N8 O12'
_chemical_formula_weight         1299.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 96.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.975(8)
_cell_length_b                   20.112(6)
_cell_length_c                   9.582(5)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    248(2)
_cell_measurement_theta_max      2.61
_cell_measurement_theta_min      32.33
_cell_volume                     2867(2)
_computing_cell_refinement       AUTOMAR
_computing_data_collection       MARXDS
_computing_data_reduction        MARSCALE
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      248(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi 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  0.0763
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0625
_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)+(0.0769P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                3046
_reflns_number_total             4730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00902d.txt
_cod_data_source_block           compound6
_cod_original_sg_symbol_Hall     -C2y
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7026918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.0000 0.41398(2) 0.0000 0.04478(16) Uani 1 2 d S
N1 N 0.10234(14) 0.39499(11) -0.1545(2) 0.0520(5) Uani 1 1 d .
C2 C 0.09682(19) 0.41447(13) -0.2872(3) 0.0568(6) Uani 1 1 d .
H2 H 0.0434 0.4333 -0.3279 0.068 Uiso 1 1 calc R
C3 C 0.1683(2) 0.40788(14) -0.3686(3) 0.0650(7) Uani 1 1 d .
H3 H 0.1610 0.4199 -0.4629 0.078 Uiso 1 1 calc R
C4 C 0.2484(2) 0.38384(17) -0.3087(3) 0.0694(7) Uani 1 1 d U
H4 H 0.2968 0.3809 -0.3612 0.083 Uiso 1 1 calc R
C5 C 0.25797(18) 0.36340(14) -0.1671(3) 0.0579(6) Uani 1 1 d U
C6 C 0.3399(2) 0.33849(15) -0.0965(3) 0.0678(7) Uani 1 1 d .
H6 H 0.3906 0.3355 -0.1438 0.081 Uiso 1 1 calc R
C7 C 0.3440(2) 0.31897(16) 0.0408(3) 0.0716(8) Uani 1 1 d .
H7 H 0.3981 0.3031 0.0859 0.086 Uiso 1 1 calc R
C8 C 0.26771(19) 0.32231(14) 0.1161(3) 0.0598(6) Uani 1 1 d .
C9 C 0.2702(2) 0.30055(16) 0.2539(3) 0.0710(7) Uani 1 1 d U
H9 H 0.3232 0.2843 0.3018 0.085 Uiso 1 1 calc R
C10 C 0.1929(2) 0.30344(14) 0.3180(3) 0.0637(6) Uani 1 1 d U
H10 H 0.1931 0.2892 0.4104 0.076 Uiso 1 1 calc R
C11 C 0.1137(2) 0.32780(13) 0.2443(3) 0.0618(7) Uani 1 1 d .
H11 H 0.0618 0.3286 0.2892 0.074 Uiso 1 1 calc R
N12 N 0.10942(14) 0.34971(10) 0.1137(2) 0.0520(5) Uani 1 1 d .
C13 C 0.18664(17) 0.34665(12) 0.0488(2) 0.0496(5) Uani 1 1 d .
C14 C 0.18121(17) 0.36927(12) -0.0951(2) 0.0510(5) Uani 1 1 d .
C15 C 0.5078(4) 0.5000 0.2251(7) 0.139(3) Uani 1 2 d S
H15a H 0.5345 0.4999 0.3210 0.208 Uiso 1 2 calc SR
H15b H 0.5265 0.5390 0.1787 0.208 Uiso 0.50 1 calc PR
H15c H 0.5265 0.4611 0.1782 0.208 Uiso 0.50 1 calc PR
C16 C 0.4074(3) 0.5000 0.2212(5) 0.0824(13) Uani 1 2 d S
C17 C 0.3680(3) 0.5000 0.3479(5) 0.0883(15) Uani 1 2 d S
H17 H 0.4044 0.5000 0.4331 0.106 Uiso 1 2 calc SR
C18 C 0.2754(3) 0.5000 0.3468(4) 0.0653(10) Uani 1 2 d S
H18 H 0.2506 0.5000 0.4315 0.078 Uiso 1 2 calc SR
C19 C 0.2186(2) 0.5000 0.2213(3) 0.0490(7) Uani 1 2 d S
C20 C 0.2565(3) 0.5000 0.0977(4) 0.0532(8) Uani 1 2 d S
H20 H 0.2195 0.5000 0.0129 0.064 Uiso 1 2 calc SR
C21 C 0.3493(3) 0.5000 0.0970(4) 0.0654(10) Uani 1 2 d S
H21 H 0.3731 0.5000 0.0115 0.078 Uiso 1 2 calc SR
C22 C 0.1189(2) 0.5000 0.2268(3) 0.0460(7) Uani 1 2 d S
O23 O 0.06753(17) 0.5000 0.1072(2) 0.0528(5) Uani 1 2 d S
O24 O 0.08895(17) 0.5000 0.3389(2) 0.0627(7) Uani 1 2 d S
Cl11 Cl 0.0000 0.20239(9) 0.5000 0.1038(5) Uani 1 2 d S
O11 O 0.0753(10) 0.1530(8) 0.5024(15) 0.162(6) Uani 0.50 1 d P
O11' O 0.0701(11) 0.1814(9) 0.4498(14) 0.151(5) Uani 0.50 1 d P
O21 O 0.0442(4) 0.2619(3) 0.5603(6) 0.1101(17) Uani 0.50 1 d P
O21' O 0.0091(7) 0.2048(6) 0.6582(9) 0.195(4) Uani 0.50 1 d P
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'
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'
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'
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
O23 Mn1 O23 76.24(10) . 5_565
O23 Mn1 N12 160.44(8) . 2
O23 Mn1 N12 87.41(8) 5_565 2
O23 Mn1 N12 87.41(8) . .
O23 Mn1 N12 160.44(8) 5_565 .
N12 Mn1 N12 110.48(11) 2 .
O23 Mn1 N1 97.34(9) . .
O23 Mn1 N1 97.81(9) 5_565 .
N12 Mn1 N1 95.44(8) 2 .
N12 Mn1 N1 73.40(8) . .
O23 Mn1 N1 97.80(9) . 2
O23 Mn1 N1 97.34(9) 5_565 2
N12 Mn1 N1 73.40(8) 2 2
N12 Mn1 N1 95.44(8) . 2
N1 Mn1 N1 160.72(11) . 2
C22 O23 Mn1 127.16(6) . .
C22 O23 Mn1 127.16(6) . 5_565
Mn1 O23 Mn1 103.76(10) . 5_565
C11 N12 C13 117.4(2) . .
C11 N12 Mn1 126.90(18) . .
C13 N12 Mn1 114.03(15) . .
C2 N1 C14 118.3(2) . .
C2 N1 Mn1 126.90(18) . .
C14 N1 Mn1 114.15(15) . .
N12 C11 C10 122.9(3) . .
N12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C9 C10 C11 119.9(3) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C9 C8 118.7(3) . .
C10 C9 H9 120.7 . .
C8 C9 H9 120.7 . .
C9 C8 C13 118.5(3) . .
C9 C8 C7 122.1(3) . .
C13 C8 C7 119.3(3) . .
C6 C7 C8 121.5(3) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C7 C6 C5 120.1(3) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C4 C5 C14 116.5(3) . .
C4 C5 C6 123.3(3) . .
C14 C5 C6 120.2(3) . .
C3 C4 C5 120.0(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C3 C2 119.5(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
N1 C2 C3 122.6(3) . .
N1 C2 H2 118.7 . .
C3 C2 H2 118.7 . .
N1 C14 C5 123.1(2) . .
N1 C14 C13 118.3(2) . .
C5 C14 C13 118.6(2) . .
N12 C13 C8 122.6(2) . .
N12 C13 C14 117.3(2) . .
C8 C13 C14 120.2(2) . .
O24 C22 O23 122.6(3) . .
O24 C22 C19 120.1(3) . .
O23 C22 C19 117.3(3) . .
C20 C19 C18 118.4(3) . .
C20 C19 C22 122.8(3) . .
C18 C19 C22 118.9(3) . .
C19 C20 C21 121.0(3) . .
C19 C20 H20 119.5 . .
C21 C20 H20 119.5 . .
C20 C21 C16 121.7(4) . .
C20 C21 H21 119.2 . .
C16 C21 H21 119.2 . .
C21 C16 C17 117.0(4) . .
C21 C16 C15 123.4(5) . .
C17 C16 C15 119.7(5) . .
C18 C17 C16 120.7(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 121.3(4) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C16 C15 H15a 109.5 . .
C16 C15 H15b 109.5 . .
H15a C15 H15b 109.5 . .
C16 C15 H15c 109.5 . .
H15a C15 H15c 109.5 . .
H15b C15 H15c 109.5 . .
O11' Cl11 O11' 141.3(16) 2_556 .
O11' Cl11 O21 118.6(6) 2_556 .
O11' Cl11 O21 93.7(9) . .
O11' Cl11 O21 93.7(9) 2_556 2_556
O11' Cl11 O21 118.6(6) . 2_556
O21 Cl11 O21 69.3(5) . 2_556
O11' Cl11 O11 30.4(8) 2_556 2_556
O11' Cl11 O11 115.1(9) . 2_556
O21 Cl11 O11 149.0(7) . 2_556
O21 Cl11 O11 103.4(6) 2_556 2_556
O11' Cl11 O11 115.1(9) 2_556 .
O11' Cl11 O11 30.4(8) . .
O21 Cl11 O11 103.4(6) . .
O21 Cl11 O11 149.0(7) 2_556 .
O11 Cl11 O11 97.1(13) 2_556 .
O11' Cl11 O21' 67.4(7) 2_556 .
O11' Cl11 O21' 113.9(7) . .
O21 Cl11 O21' 65.7(5) . .
O21 Cl11 O21' 111.0(5) 2_556 .
O11 Cl11 O21' 91.1(7) 2_556 .
O11 Cl11 O21' 91.3(7) . .
O11' Cl11 O21' 113.9(7) 2_556 2_556
O11' Cl11 O21' 67.4(7) . 2_556
O21 Cl11 O21' 111.0(5) . 2_556
O21 Cl11 O21' 65.7(5) 2_556 2_556
O11 Cl11 O21' 91.3(7) 2_556 2_556
O11 Cl11 O21' 91.1(7) . 2_556
O21' Cl11 O21' 176.3(10) . 2_556
O11' O11 Cl11 58.2(18) . .
O11 O11' Cl11 91(2) . .
O11 O11' O21' 133(3) . 2_556
Cl11 O11' O21' 63.4(7) . 2_556
Cl11 O21 O21' 58.7(4) . .
Cl11 O21 O21 55.3(3) . 2_556
O21' O21 O21 96.8(5) . 2_556
Cl11 O21' O11' 49.2(6) . 2_556
Cl11 O21' O21 55.6(4) . .
O11' O21' O21 95.9(8) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O23 2.1991(16) .
Mn1 O23 2.1991(15) 5_565
Mn1 N12 2.267(2) 2
Mn1 N12 2.267(2) .
Mn1 N1 2.280(2) .
Mn1 N1 2.280(2) 2
O23 C22 1.307(4) .
O23 Mn1 2.1991(15) 5_565
O24 C22 1.210(4) .
N12 C11 1.322(3) .
N12 C13 1.375(3) .
N1 C2 1.324(3) .
N1 C14 1.355(3) .
C11 C10 1.398(4) .
C11 H11 0.9300 .
C10 C9 1.371(4) .
C10 H10 0.9300 .
C9 C8 1.388(4) .
C9 H9 0.9300 .
C8 C13 1.397(4) .
C8 C7 1.420(4) .
C7 C6 1.368(4) .
C7 H7 0.9300 .
C6 C5 1.423(4) .
C6 H6 0.9300 .
C5 C4 1.410(4) .
C5 C14 1.411(4) .
C4 C3 1.359(4) .
C4 H4 0.9300 .
C3 C2 1.400(4) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C14 C13 1.445(3) .
C22 C19 1.500(5) .
C19 C20 1.370(5) .
C19 C18 1.391(5) .
C20 C21 1.391(6) .
C20 H20 0.9300 .
C21 C16 1.393(6) .
C21 H21 0.9300 .
C16 C17 1.409(7) .
C16 C15 1.498(8) .
C17 C18 1.386(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C15 H15a 0.9600 .
C15 H15b 0.9600 .
C15 H15c 0.9600 .
Cl11 O11' 1.276(14) 2_556
Cl11 O11' 1.276(14) .
Cl11 O21 1.456(6) .
Cl11 O21 1.456(6) 2_556
Cl11 O11 1.501(14) 2_556
Cl11 O11 1.501(14) .
Cl11 O21' 1.508(8) .
Cl11 O21' 1.508(8) 2_556
O11 O11' 0.760(19) .
O11' O21' 1.557(17) 2_556
O21 O21' 1.609(12) .
O21 O21 1.656(12) 2_556
O21' O11' 1.557(17) 2_556
