#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:33:55 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180015 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/09/7030976.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_7030976
loop_
_publ_author_name
'Feng, Jie'
'Du, Xin'
'Liu, Hui'
'Sui, Xin'
'Zhang, Chen'
'Tang, Yun'
'Zhang, Jingyan'
_publ_section_title
;
 Manganese-mefenamic acid complexes exhibit high lipoxygenase inhibitory
 activity.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10930
_journal_page_last               10939
_journal_paper_doi               10.1039/c4dt01111b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C34 H44 Mn N2 O8, 2(C H4 O)'
_chemical_formula_sum            'C36 H52 Mn N2 O10'
_chemical_formula_weight         727.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.59(3)
_cell_angle_beta                 95.39(3)
_cell_angle_gamma                92.27(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7330(15)
_cell_length_b                   8.0126(16)
_cell_length_c                   15.932(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     981.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1122
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7049
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0652
_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)+(0.0630P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                2473
_reflns_number_total             4310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01111b2.cif
_cod_data_source_block           t
_cod_depositor_comments
'Adding full bibliography for 7030976--7030978.cif.'
_cod_database_code               7030976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.5000 0.0000 0.0450(3) Uani 1 2 d S
O1 O 0.5600(3) 0.4596(3) 0.13084(12) 0.0507(6) Uani 1 1 d .
O2 O 0.7992(3) 0.3131(3) 0.13744(13) 0.0658(7) Uani 1 1 d .
O3 O 0.2882(3) 0.6651(3) 0.02443(14) 0.0693(7) Uani 1 1 d .
H3A H 0.2942 0.7367 -0.0225 0.104 Uiso 1 1 d R
O4 O 0.6850(3) 0.7192(3) 0.01250(15) 0.0757(8) Uani 1 1 d .
H4A H 0.7569 0.7557 -0.0205 0.114 Uiso 1 1 d R
N1 N 0.4639(3) 0.6068(3) 0.26917(15) 0.0440(6) Uani 1 1 d .
H1W H 0.4331 0.5602 0.2147 0.066 Uiso 1 1 d R
C1 C 0.3427(5) 1.1415(4) 0.4221(3) 0.0833(13) Uani 1 1 d .
H1A H 0.2476 1.2063 0.4370 0.100 Uiso 1 1 d R
H1B H 0.4192 1.1308 0.4726 0.100 Uiso 1 1 d R
H1C H 0.4057 1.2045 0.3837 0.100 Uiso 1 1 d R
C2 C 0.2885(4) 0.9679(4) 0.3842(2) 0.0475(8) Uani 1 1 d .
C3 C 0.1178(4) 0.9067(4) 0.3870(2) 0.0499(9) Uani 1 1 d .
H3 H 0.0395 0.9714 0.4129 0.060 Uiso 1 1 calc R
C4 C 0.0629(4) 0.7511(4) 0.3520(2) 0.0498(8) Uani 1 1 d .
H4 H -0.0516 0.7124 0.3539 0.060 Uiso 1 1 calc R
C5 C 0.1782(4) 0.6547(4) 0.31456(19) 0.0443(8) Uani 1 1 d .
H5 H 0.1413 0.5500 0.2915 0.053 Uiso 1 1 calc R
C6 C 0.3492(4) 0.7111(4) 0.31049(17) 0.0348(7) Uani 1 1 d .
C7 C 0.4051(4) 0.8698(4) 0.34370(19) 0.0396(7) Uani 1 1 d .
C8 C 0.5879(4) 0.9356(4) 0.3351(3) 0.0722(12) Uani 1 1 d .
H8A H 0.6398 0.8722 0.2928 0.087 Uiso 1 1 d R
H8B H 0.5815 1.0344 0.3024 0.087 Uiso 1 1 d R
H8C H 0.6544 0.9622 0.3881 0.087 Uiso 1 1 d R
C9 C 0.5943(3) 0.5169(3) 0.31120(17) 0.0322(7) Uani 1 1 d .
C10 C 0.6208(4) 0.5290(4) 0.40021(17) 0.0386(7) Uani 1 1 d .
H10 H 0.5512 0.5967 0.4300 0.046 Uiso 1 1 calc R
C11 C 0.7483(4) 0.4416(4) 0.44314(19) 0.0441(8) Uani 1 1 d .
H11 H 0.7634 0.4504 0.5017 0.053 Uiso 1 1 calc R
C12 C 0.8558(4) 0.3398(4) 0.40038(19) 0.0457(8) Uani 1 1 d .
H12 H 0.9421 0.2814 0.4300 0.055 Uiso 1 1 calc R
C13 C 0.8318(4) 0.3273(4) 0.31308(18) 0.0387(7) Uani 1 1 d .
H13 H 0.9029 0.2595 0.2843 0.046 Uiso 1 1 calc R
C14 C 0.7023(3) 0.4149(3) 0.26709(17) 0.0332(7) Uani 1 1 d .
C15 C 0.6879(4) 0.3935(4) 0.17241(18) 0.0402(7) Uani 1 1 d .
C16 C 0.1588(6) 0.6722(7) 0.0781(3) 0.116(2) Uani 1 1 d .
H16A H 0.1845 0.6000 0.1243 0.173 Uiso 1 1 calc R
H16B H 0.0495 0.6366 0.0481 0.173 Uiso 1 1 calc R
H16C H 0.1522 0.7848 0.0993 0.173 Uiso 1 1 calc R
C17 C 0.6950(6) 0.8531(6) 0.0743(3) 0.1124(18) Uani 1 1 d .
H17A H 0.6049 0.8365 0.1112 0.169 Uiso 1 1 calc R
H17B H 0.6804 0.9572 0.0466 0.169 Uiso 1 1 calc R
H17C H 0.8063 0.8554 0.1066 0.169 Uiso 1 1 calc R
O5 O 0.1243(4) 0.1994(5) 0.11355(18) 0.1042(12) Uani 1 1 d .
H5A H 0.0716 0.2806 0.1280 0.156 Uiso 1 1 calc R
C18 C 0.2183(6) 0.1375(6) 0.1834(3) 0.1101(18) Uani 1 1 d .
H18A H 0.3273 0.0996 0.1676 0.165 Uiso 1 1 calc R
H18B H 0.1535 0.0459 0.2047 0.165 Uiso 1 1 calc R
H18C H 0.2394 0.2242 0.2264 0.165 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'
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
O1 Mn1 O1 180.0 2_665 .
O1 Mn1 O3 87.65(8) 2_665 .
O1 Mn1 O3 92.35(8) . .
O1 Mn1 O3 92.35(8) 2_665 2_665
O1 Mn1 O3 87.65(8) . 2_665
O3 Mn1 O3 180.0 . 2_665
O1 Mn1 O4 91.31(9) 2_665 .
O1 Mn1 O4 88.69(9) . .
O3 Mn1 O4 89.42(10) . .
O3 Mn1 O4 90.58(10) 2_665 .
O1 Mn1 O4 88.69(9) 2_665 2_665
O1 Mn1 O4 91.31(9) . 2_665
O3 Mn1 O4 90.58(10) . 2_665
O3 Mn1 O4 89.42(10) 2_665 2_665
O4 Mn1 O4 180.0 . 2_665
C15 O1 Mn1 132.8(2) . .
C16 O3 Mn1 137.6(3) . .
C16 O3 H3A 122.9 . .
Mn1 O3 H3A 99.0 . .
C17 O4 Mn1 127.7(2) . .
C17 O4 H4A 100.7 . .
Mn1 O4 H4A 131.0 . .
C9 N1 C6 124.2(2) . .
C9 N1 H1W 110.4 . .
C6 N1 H1W 121.7 . .
C2 C1 H1A 114.3 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 107.1 . .
C2 C1 H1C 110.5 . .
H1A C1 H1C 108.0 . .
H1B C1 H1C 107.2 . .
C3 C2 C7 118.9(3) . .
C3 C2 C1 119.4(3) . .
C7 C2 C1 121.7(3) . .
C4 C3 C2 121.1(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C7 119.9(3) . .
C5 C6 N1 118.8(3) . .
C7 C6 N1 121.2(3) . .
C6 C7 C2 119.4(3) . .
C6 C7 C8 120.1(3) . .
C2 C7 C8 120.4(3) . .
C7 C8 H8A 110.8 . .
C7 C8 H8B 108.3 . .
H8A C8 H8B 93.7 . .
C7 C8 H8C 113.8 . .
H8A C8 H8C 119.1 . .
H8B C8 H8C 109.0 . .
N1 C9 C14 121.7(2) . .
N1 C9 C10 119.4(3) . .
C14 C9 C10 118.9(3) . .
C11 C10 C9 120.6(3) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C10 C11 C12 121.1(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C13 C12 C11 118.9(3) . .
C13 C12 H12 120.5 . .
C11 C12 H12 120.5 . .
C12 C13 C14 121.4(3) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C13 C14 C9 119.0(3) . .
C13 C14 C15 117.2(3) . .
C9 C14 C15 123.8(3) . .
O2 C15 O1 122.7(3) . .
O2 C15 C14 119.9(3) . .
O1 C15 C14 117.4(3) . .
O3 C16 H16A 109.5 . .
O3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O4 C17 H17A 109.5 . .
O4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C18 O5 H5A 109.5 . .
O5 C18 H18A 109.5 . .
O5 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O5 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 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 2.1292(19) 2_665
Mn1 O1 2.1292(19) .
Mn1 O3 2.202(2) .
Mn1 O3 2.202(2) 2_665
Mn1 O4 2.213(3) .
Mn1 O4 2.213(3) 2_665
O1 C15 1.278(3) .
O2 C15 1.257(3) .
O3 C16 1.378(4) .
O3 H3A 0.9588 .
O4 C17 1.431(5) .
O4 H4A 0.8502 .
N1 C9 1.393(3) .
N1 C6 1.433(3) .
N1 H1W 0.9417 .
C1 C2 1.528(4) .
C1 H1A 0.9601 .
C1 H1B 0.9599 .
C1 H1C 0.9600 .
C2 C3 1.395(4) .
C2 C7 1.408(4) .
C3 C4 1.386(4) .
C3 H3 0.9300 .
C4 C5 1.369(4) .
C4 H4 0.9300 .
C5 C6 1.389(4) .
C5 H5 0.9300 .
C6 C7 1.400(4) .
C7 C8 1.509(4) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C14 1.411(4) .
C9 C10 1.414(4) .
C10 C11 1.373(4) .
C10 H10 0.9300 .
C11 C12 1.396(4) .
C11 H11 0.9300 .
C12 C13 1.386(4) .
C12 H12 0.9300 .
C13 C14 1.407(4) .
C13 H13 0.9300 .
C14 C15 1.507(4) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
O5 C18 1.386(4) .
O5 H5A 0.8200 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
