#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179794 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009039.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_7009039
loop_
_publ_author_name
'Das, Debasis'
'Pyeng Cheng, Cheu'
_publ_section_title
;
 Synthesis and characterization of mono- and bi-metallic Mn(III)
 complexes containing salen type ligands
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1081
_journal_paper_doi               10.1039/a908304i
_journal_year                    2000
_chemical_formula_sum            'C20 H18.79 Cl Mn N2 O4.39'
_chemical_formula_weight         447.87
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.987(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.004(2)
_cell_length_b                   14.6410(9)
_cell_length_c                   13.6091(9)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4575.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14554
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8296
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Equant
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0622
_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)+(0.1343P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2032
_refine_ls_wR_factor_ref         0.2342
_reflns_number_gt                2862
_reflns_number_total             5553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908304i.txt
_cod_data_source_block           dc06m
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7009039
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.23909(2) 0.25167(4) 0.84670(5) 0.0504(3) Uani 1 1 d . . .
Cl1 Cl 0.24196(6) 0.31100(8) 0.68739(11) 0.0757(4) Uani 1 1 d . . .
O1 O 0.22528(12) 0.3598(2) 0.9048(3) 0.0628(8) Uani 1 1 d . . .
O2 O 0.16073(12) 0.2166(2) 0.7881(3) 0.0613(8) Uani 1 1 d . . .
O3 O 0.1457(2) 0.5982(4) 0.8633(5) 0.149(2) Uani 1 1 d . . .
O4 O -0.01304(15) 0.2176(3) 0.6236(4) 0.1052(14) Uani 1 1 d . . .
O5 O 0.3851(7) -0.0968(11) 0.884(2) 0.220(14) Uani 0.395(17) 1 d P . .
N1 N 0.32385(14) 0.2646(2) 0.9488(3) 0.0516(8) Uani 1 1 d . . .
N2 N 0.26248(14) 0.1253(2) 0.8378(3) 0.0524(8) Uani 1 1 d . . .
C1 C 0.26014(18) 0.4333(3) 0.9345(4) 0.0535(10) Uani 1 1 d . . .
C2 C 0.2353(2) 0.5209(3) 0.9270(4) 0.0582(11) Uani 1 1 d . . .
C3 C 0.2715(2) 0.5968(3) 0.9619(4) 0.0620(12) Uani 1 1 d . . .
C4 C 0.3312(2) 0.5923(3) 1.0045(4) 0.0601(11) Uani 1 1 d . . .
C5 C 0.35469(19) 0.5067(3) 1.0118(3) 0.0574(11) Uani 1 1 d . . .
C6 C 0.32033(17) 0.4266(3) 0.9767(3) 0.0502(10) Uani 1 1 d . . .
C7 C 0.34956(17) 0.3406(3) 0.9902(3) 0.0523(10) Uani 1 1 d . . .
C8 C 0.35691(18) 0.1778(3) 0.9745(4) 0.0650(12) Uani 1 1 d . . .
C9 C 0.32523(19) 0.1172(3) 0.8736(4) 0.0672(13) Uani 1 1 d . . .
C10 C 0.22914(18) 0.0543(3) 0.8055(4) 0.0524(10) Uani 1 1 d . . .
C11 C 0.16696(18) 0.0552(3) 0.7617(3) 0.0513(10) Uani 1 1 d . . .
C12 C 0.1375(2) -0.0276(3) 0.7286(4) 0.0592(11) Uani 1 1 d . . .
C13 C 0.0777(2) -0.0346(3) 0.6813(4) 0.0636(12) Uani 1 1 d . . .
C14 C 0.04794(19) 0.0467(4) 0.6657(4) 0.0695(13) Uani 1 1 d . . .
C15 C 0.07438(18) 0.1308(3) 0.6988(4) 0.0625(12) Uani 1 1 d . . .
C16 C 0.13576(18) 0.1368(3) 0.7503(3) 0.0540(10) Uani 1 1 d . . .
C17 C 0.1691(3) 0.5264(4) 0.8777(5) 0.0917(19) Uani 1 1 d . . .
C18 C 0.3677(2) 0.6759(3) 1.0416(5) 0.0814(16) Uani 1 1 d . . .
C19 C 0.0482(2) -0.1262(4) 0.6462(5) 0.0902(18) Uani 1 1 d . . .
C20 C 0.0396(2) 0.2156(4) 0.6765(5) 0.0827(15) Uani 1 1 d . . .
H3A H 0.2593 0.6584 0.9594 0.080 Uiso 1 1 d . . .
H5A H 0.4025 0.4886 1.0532 0.080 Uiso 1 1 d . . .
H7A H 0.3888 0.3407 1.0396 0.080 Uiso 1 1 d . . .
H8A H 0.3442 0.1425 1.0269 0.080 Uiso 1 1 d . . .
H8B H 0.3988 0.1864 0.9913 0.080 Uiso 1 1 d . . .
H9A H 0.3429 0.0481 0.8954 0.080 Uiso 1 1 d . . .
H9B H 0.3401 0.1358 0.8173 0.080 Uiso 1 1 d . . .
H10A H 0.2524 0.0006 0.8135 0.080 Uiso 1 1 d . . .
H12A H 0.1550 -0.0850 0.7416 0.080 Uiso 1 1 d . . .
H14A H 0.0076 0.0484 0.6365 0.080 Uiso 1 1 d . . .
H17A H 0.1349 0.4793 0.8577 0.080 Uiso 1 1 d . . .
H18A H 0.3559 0.7218 1.0691 0.080 Uiso 1 1 d . . .
H18B H 0.4107 0.6633 1.0928 0.080 Uiso 1 1 d . . .
H18C H 0.3802 0.6995 0.9860 0.080 Uiso 1 1 d . . .
H19A H 0.0071 -0.1284 0.6332 0.080 Uiso 1 1 d . . .
H19B H 0.0588 -0.1677 0.7011 0.080 Uiso 1 1 d . . .
H19C H 0.0327 -0.1412 0.5767 0.080 Uiso 1 1 d . . .
H20A H 0.0636 0.2726 0.7208 0.080 Uiso 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'
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
_geom_angle_publ_flag
O2 Mn1 O1 91.47(13) . . ?
O2 Mn1 N2 91.26(14) . . ?
O1 Mn1 N2 160.70(15) . . ?
O2 Mn1 N1 161.70(15) . . ?
O1 Mn1 N1 89.65(13) . . ?
N2 Mn1 N1 81.92(14) . . ?
O2 Mn1 Cl1 101.84(11) . . ?
O1 Mn1 Cl1 99.81(11) . . ?
N2 Mn1 Cl1 98.32(11) . . ?
N1 Mn1 Cl1 95.96(11) . . ?
C1 O1 Mn1 124.6(3) . . ?
C16 O2 Mn1 130.2(3) . . ?
C7 N1 C8 121.0(4) . . ?
C7 N1 Mn1 124.6(3) . . ?
C8 N1 Mn1 114.4(3) . . ?
C10 N2 C9 120.7(3) . . ?
C10 N2 Mn1 126.9(3) . . ?
C9 N2 Mn1 112.5(3) . . ?
O1 C1 C6 122.4(4) . . ?
O1 C1 C2 118.9(4) . . ?
C6 C1 C2 118.6(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C17 123.5(4) . . ?
C1 C2 C17 117.5(4) . . ?
C4 C3 C2 123.7(4) . . ?
C5 C4 C3 116.6(4) . . ?
C5 C4 C18 122.3(4) . . ?
C3 C4 C18 121.1(4) . . ?
C4 C5 C6 122.8(4) . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 122.6(4) . . ?
C5 C6 C7 118.1(4) . . ?
N1 C7 C6 124.6(4) . . ?
N1 C8 C9 106.3(4) . . ?
N2 C9 C8 107.5(4) . . ?
N2 C10 C11 125.4(4) . . ?
C12 C11 C16 120.1(4) . . ?
C12 C11 C10 117.9(4) . . ?
C16 C11 C10 122.0(4) . . ?
C13 C12 C11 123.0(4) . . ?
C14 C13 C12 115.7(4) . . ?
C14 C13 C19 123.6(4) . . ?
C12 C13 C19 120.6(5) . . ?
C15 C14 C13 124.2(4) . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 C20 121.3(4) . . ?
C16 C15 C20 119.2(4) . . ?
O2 C16 C11 123.7(4) . . ?
O2 C16 C15 119.0(4) . . ?
C11 C16 C15 117.3(4) . . ?
O3 C17 C2 120.4(6) . . ?
O4 C20 C15 123.5(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.878(3) . ?
Mn1 O1 1.878(3) . ?
Mn1 N2 1.969(3) . ?
Mn1 N1 1.987(3) . ?
Mn1 Cl1 2.3691(14) . ?
O1 C1 1.341(5) . ?
O2 C16 1.318(5) . ?
O3 C17 1.183(6) . ?
O4 C20 1.213(6) . ?
N1 C7 1.284(5) . ?
N1 C8 1.481(5) . ?
N2 C10 1.291(5) . ?
N2 C9 1.472(5) . ?
C1 C6 1.395(6) . ?
C1 C2 1.418(6) . ?
C2 C3 1.389(6) . ?
C2 C17 1.528(7) . ?
C3 C4 1.380(6) . ?
C4 C5 1.377(6) . ?
C4 C18 1.484(6) . ?
C5 C6 1.415(6) . ?
C6 C7 1.437(6) . ?
C8 C9 1.513(7) . ?
C10 C11 1.437(6) . ?
C11 C12 1.391(6) . ?
C11 C16 1.411(6) . ?
C12 C13 1.381(6) . ?
C13 C14 1.381(7) . ?
C13 C19 1.507(7) . ?
C14 C15 1.378(7) . ?
C15 C16 1.413(6) . ?
C15 C20 1.481(7) . ?
