#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:23 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028300.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_7028300
loop_
_publ_author_name
'Sankaralingam, Muniyandi'
'Palaniandavar, Mallayan'
_publ_section_title
;
 Tuning the olefin epoxidation by manganese(III) complexes of bisphenolate
 ligands: effect of Lewis basicity of ligands on reactivity.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              538
_journal_page_last               550
_journal_paper_doi               10.1039/c3dt51766g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C23 H30 Cl Mn N2 O2'
_chemical_formula_sum            'C23 H32 Cl Mn N2 O2'
_chemical_formula_weight         456.90
_chemical_name_common            'Mn complexes'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0544(3)
_cell_length_b                   15.4190(3)
_cell_length_c                   7.20250(10)
_cell_measurement_reflns_used    4106
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.64
_cell_volume                     2227.15(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11821
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2547
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                2178
_reflns_number_total             2547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51766g.txt
_cod_data_source_block           mpms7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'Cmc2(1) '
_cod_database_code               7028300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-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 0.5000 0.26762(3) 0.36450(7) 0.02997(14) Uani 1 2 d S
Cl1 Cl 0.5000 0.40234(6) 0.52820(14) 0.0491(3) Uani 1 2 d S
O1 O 0.43299(9) 0.20835(13) 0.4896(3) 0.0471(5) Uani 1 1 d .
C6 C 0.33748(14) 0.23255(18) 0.2990(4) 0.0408(7) Uani 1 1 d .
N1 N 0.43603(9) 0.30206(14) 0.1548(3) 0.0344(5) Uani 1 1 d .
C1 C 0.37266(12) 0.18353(17) 0.4277(4) 0.0374(6) Uani 1 1 d .
C11 C 0.43686(15) 0.23162(17) 0.0114(4) 0.0425(6) Uani 1 1 d .
H12A H 0.4309 0.1761 0.0727 0.051 Uiso 1 1 calc R
H12B H 0.3995 0.2399 -0.0724 0.051 Uiso 1 1 calc R
C2 C 0.34580(14) 0.10510(18) 0.4931(4) 0.0422(6) Uani 1 1 d .
C9 C 0.36681(12) 0.31510(18) 0.2284(4) 0.0417(6) Uani 1 1 d .
H15A H 0.3680 0.3573 0.3282 0.050 Uiso 1 1 calc R
H15B H 0.3387 0.3381 0.1305 0.050 Uiso 1 1 calc R
C5 C 0.27512(13) 0.2038(2) 0.2364(4) 0.0470(7) Uani 1 1 d .
H17 H 0.2517 0.2371 0.1509 0.056 Uiso 1 1 calc R
C4 C 0.24786(13) 0.1274(2) 0.2988(4) 0.0485(7) Uani 1 1 d .
C3 C 0.28398(14) 0.08008(19) 0.4274(4) 0.0484(7) Uani 1 1 d .
H20 H 0.2657 0.0287 0.4720 0.058 Uiso 1 1 calc R
C10 C 0.46176(13) 0.38524(17) 0.0769(4) 0.0416(6) Uani 1 1 d .
H13A H 0.4455 0.4334 0.1509 0.050 Uiso 1 1 calc R
H13B H 0.4455 0.3926 -0.0489 0.050 Uiso 1 1 calc R
C12 C 0.5000 0.2291(3) -0.0995(7) 0.0561(13) Uani 1 2 d S
H11A H 0.5000 0.2780 -0.1844 0.067 Uiso 1 2 calc SR
H11B H 0.5000 0.1766 -0.1738 0.067 Uiso 1 2 calc SR
C7 C 0.38555(17) 0.0515(2) 0.6251(5) 0.0672(10) Uani 1 1 d .
H22A H 0.4265 0.0809 0.6539 0.101 Uiso 1 1 calc R
H22B H 0.3953 -0.0036 0.5694 0.101 Uiso 1 1 calc R
H22C H 0.3604 0.0427 0.7370 0.101 Uiso 1 1 calc R
C8 C 0.18197(15) 0.0947(2) 0.2232(5) 0.0640(9) Uani 1 1 d .
H19A H 0.1706 0.0410 0.2827 0.096 Uiso 1 1 calc R
H19B H 0.1858 0.0856 0.0918 0.096 Uiso 1 1 calc R
H19C H 0.1478 0.1369 0.2471 0.096 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'
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
O1 Mn1 O1 92.64(12) . 4_655
O1 Mn1 N1 91.84(8) . .
O1 Mn1 N1 159.47(9) 4_655 .
O1 Mn1 N1 159.47(9) . 4_655
O1 Mn1 N1 91.84(8) 4_655 4_655
N1 Mn1 N1 77.41(11) . 4_655
O1 Mn1 Cl1 100.86(7) . .
O1 Mn1 Cl1 100.86(7) 4_655 .
N1 Mn1 Cl1 97.95(7) . .
N1 Mn1 Cl1 97.95(7) 4_655 .
C1 O1 Mn1 129.03(16) . .
C1 C6 C5 119.7(3) . .
C1 C6 C9 119.4(2) . .
C5 C6 C9 120.9(3) . .
C10 N1 C11 111.1(2) . .
C10 N1 C9 109.75(19) . .
C11 N1 C9 110.6(2) . .
C10 N1 Mn1 106.43(15) . .
C11 N1 Mn1 108.22(15) . .
C9 N1 Mn1 110.68(15) . .
O1 C1 C6 121.6(2) . .
O1 C1 C2 118.6(2) . .
C6 C1 C2 119.8(2) . .
C12 C11 N1 113.3(2) . .
C12 C11 H12A 108.9 . .
N1 C11 H12A 108.9 . .
C12 C11 H12B 108.9 . .
N1 C11 H12B 108.9 . .
H12A C11 H12B 107.7 . .
C3 C2 C1 118.0(3) . .
C3 C2 C7 122.9(3) . .
C1 C2 C7 119.1(3) . .
C6 C9 N1 111.8(2) . .
C6 C9 H15A 109.3 . .
N1 C9 H15A 109.3 . .
C6 C9 H15B 109.3 . .
N1 C9 H15B 109.3 . .
H15A C9 H15B 107.9 . .
C4 C5 C6 121.4(3) . .
C4 C5 H17 119.3 . .
C6 C5 H17 119.3 . .
C5 C4 C3 117.5(3) . .
C5 C4 C8 121.0(3) . .
C3 C4 C8 121.5(3) . .
C2 C3 C4 123.5(3) . .
C2 C3 H20 118.3 . .
C4 C3 H20 118.3 . .
N1 C10 C10 110.24(13) . 4_655
N1 C10 H13A 109.6 . .
C10 C10 H13A 109.6 4_655 .
N1 C10 H13B 109.6 . .
C10 C10 H13B 109.6 4_655 .
H13A C10 H13B 108.1 . .
C11 C12 C11 115.4(4) . 4_655
C11 C12 H11A 108.4 . .
C11 C12 H11A 108.4 4_655 .
C11 C12 H11B 108.4 . .
C11 C12 H11B 108.4 4_655 .
H11A C12 H11B 107.5 . .
C2 C7 H22A 109.5 . .
C2 C7 H22B 109.5 . .
H22A C7 H22B 109.5 . .
C2 C7 H22C 109.5 . .
H22A C7 H22C 109.5 . .
H22B C7 H22C 109.5 . .
C4 C8 H19A 109.5 . .
C4 C8 H19B 109.5 . .
H19A C8 H19B 109.5 . .
C4 C8 H19C 109.5 . .
H19A C8 H19C 109.5 . .
H19B C8 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.8582(18) .
Mn1 O1 1.8582(18) 4_655
Mn1 N1 2.052(2) .
Mn1 N1 2.052(2) 4_655
Mn1 Cl1 2.3885(10) .
O1 C1 1.345(3) .
C6 C1 1.389(4) .
C6 C5 1.401(4) .
C6 C9 1.491(4) .
N1 C10 1.492(3) .
N1 C11 1.499(4) .
N1 C9 1.500(3) .
C1 C2 1.405(4) .
C11 C12 1.498(4) .
C11 H12A 0.9700 .
C11 H12B 0.9700 .
C2 C3 1.382(4) .
C2 C7 1.491(4) .
C9 H15A 0.9700 .
C9 H15B 0.9700 .
C5 C4 1.374(4) .
C5 H17 0.9300 .
C4 C3 1.384(4) .
C4 C8 1.515(4) .
C3 H20 0.9300 .
C10 C10 1.534(5) 4_655
C10 H13A 0.9700 .
C10 H13B 0.9700 .
C12 C11 1.498(4) 4_655
C12 H11A 0.9700 .
C12 H11B 0.9700 .
C7 H22A 0.9600 .
C7 H22B 0.9600 .
C7 H22C 0.9600 .
C8 H19A 0.9600 .
C8 H19B 0.9600 .
C8 H19C 0.9600 .
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
O1 Mn1 O1 C1 -145.87(19) 4_655 .
N1 Mn1 O1 C1 14.1(2) . .
N1 Mn1 O1 C1 -43.5(4) 4_655 .
Cl1 Mn1 O1 C1 112.5(2) . .
O1 Mn1 N1 C10 151.97(17) . .
O1 Mn1 N1 C10 -105.5(3) 4_655 .
N1 Mn1 N1 C10 -45.69(18) 4_655 .
Cl1 Mn1 N1 C10 50.73(16) . .
O1 Mn1 N1 C11 -88.54(16) . .
O1 Mn1 N1 C11 14.0(3) 4_655 .
N1 Mn1 N1 C11 73.81(16) 4_655 .
Cl1 Mn1 N1 C11 170.23(15) . .
O1 Mn1 N1 C9 32.76(17) . .
O1 Mn1 N1 C9 135.3(2) 4_655 .
N1 Mn1 N1 C9 -164.89(13) 4_655 .
Cl1 Mn1 N1 C9 -68.47(16) . .
Mn1 O1 C1 C6 -33.2(4) . .
Mn1 O1 C1 C2 145.4(2) . .
C5 C6 C1 O1 179.2(3) . .
C9 C6 C1 O1 -0.5(4) . .
C5 C6 C1 C2 0.6(4) . .
C9 C6 C1 C2 -179.2(3) . .
C10 N1 C11 C12 44.3(3) . .
C9 N1 C11 C12 166.4(3) . .
Mn1 N1 C11 C12 -72.2(3) . .
O1 C1 C2 C3 -179.6(2) . .
C6 C1 C2 C3 -0.9(4) . .
O1 C1 C2 C7 -1.3(4) . .
C6 C1 C2 C7 177.4(3) . .
C1 C6 C9 N1 52.7(3) . .
C5 C6 C9 N1 -127.0(3) . .
C10 N1 C9 C6 177.0(2) . .
C11 N1 C9 C6 54.1(3) . .
Mn1 N1 C9 C6 -65.8(2) . .
C1 C6 C5 C4 -0.4(4) . .
C9 C6 C5 C4 179.3(3) . .
C6 C5 C4 C3 0.6(4) . .
C6 C5 C4 C8 -177.0(3) . .
C1 C2 C3 C4 1.1(4) . .
C7 C2 C3 C4 -177.1(3) . .
C5 C4 C3 C2 -1.0(4) . .
C8 C4 C3 C2 176.6(3) . .
C11 N1 C10 C10 -81.08(18) . 4_655
C9 N1 C10 C10 156.33(14) . 4_655
Mn1 N1 C10 C10 36.52(13) . 4_655
N1 C11 C12 C11 48.7(5) . 4_655
