#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004033
loop_
_publ_author_name
'Xiong, R.-G.'
'You, X.-Z.'
'Wu, Q.-J.'
'Huang, X.-Y.'
_publ_section_title
;
 Tris(8-quinolinolato-N,O)manganese(III) Ethanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1978
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270195005373
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C29 H24 Mn N3 O4'
_chemical_formula_weight         533.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 95.29(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.103(4)
_cell_length_b                   13.223(7)
_cell_length_c                   17.079(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.75
_cell_measurement_theta_min      14.09
_cell_volume                     2496.8(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4749
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type
'empirical, \y scans (Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.42
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2222
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          2304
_reflns_number_total             4646
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1177.cif
_cod_data_source_block           mu1177a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w=1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2497(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004033
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Mn 0.0666(1) 0.01230(7) 0.25407(6) 3.11(5)
O(1) -0.1037(4) 0.0042(3) 0.2623(3) 3.8(2)
O(2) 0.2300(4) 0.0071(4) 0.2267(3) 4.0(2)
O(3) 0.0776(4) 0.1460(3) 0.2944(3) 3.9(2)
N(1) 0.0455(5) -0.1372(4) 0.2273(3) 2.9(3)
N(2) 0.0428(6) 0.0699(4) 0.1322(4) 4.2(3)
N(3) 0.1204(5) -0.0187(4) 0.3817(3) 3.5(3)
C(1) -0.0743(6) -0.1659(5) 0.2289(3) 2.8(3)
C(2) -0.1125(7) -0.2646(5) 0.2131(4) 3.8(4)
C(3) 0.1507(8) 0.0744(5) 0.1033(4) 4.0(4)
C(4) 0.167(1) 0.1121(6) 0.0275(5) 5.3(5)
C(5) 0.1265(6) 0.0715(5) 0.4187(4) 3.4(4)
C(6) 0.1551(6) 0.0820(6) 0.5019(5) 4.1(4)
C(11) -0.1511(6) -0.0870(5) 0.2466(3) 2.9(3)
C(12) -0.2730(6) -0.1089(6) 0.2457(4) 4.3(4)
C(13) -0.3137(7) -0.2076(7) 0.2308(5) 4.9(4)
C(14) -0.2378(8) -0.2844(6) 0.2146(5) 5.3(5)
C(15) -0.0265(8) -0.3351(6) 0.1938(5) 5.0(4)
C(16) 0.0900(8) -0.3071(6) 0.1936(5) 5.0(4)
C(17) 0.1242(6) -0.2063(6) 0.2088(4) 3.9(4)
C(21) 0.2526(7) 0.0403(5) 0.1563(5) 3.9(4)
C(22) 0.3638(8) 0.0419(6) 0.1296(6) 5.6(5)
C(23) 0.377(1) 0.0787(8) 0.0526(7) 7.2(6)
C(24) 0.284(1) 0.1118(8) 0.0035(6) 7.2(7)
C(25) 0.062(1) 0.1434(8) -0.0172(6) 7.1(6)
C(26) -0.045(1) 0.1393(8) 0.0114(6) 7.5(6)
C(27) -0.0544(8) 0.1008(6) 0.0867(5) 5.7(5)
C(31) 0.1046(6) 0.1585(5) 0.3718(4) 3.3(3)
C(32) 0.1114(7) 0.2524(5) 0.4050(5) 4.2(4)
C(33) 0.1409(7) 0.2612(6) 0.4869(5) 5.1(4)
C(34) 0.1614(7) 0.1796(7) 0.5333(5) 5.1(5)
C(35) 0.1713(7) -0.0102(7) 0.5440(4) 5.0(4)
C(36) 0.1607(7) -0.0993(6) 0.5069(5) 4.9(5)
C(37) 0.1365(7) -0.1004(6) 0.4252(5) 4.2(4)
O(4) 0.4402(6) -0.0864(5) 0.2898(5) 9.2(5)
C(7) 0.437(1) -0.146(1) 0.358(1) 11(1)
C(8) 0.474(1) -0.087(1) 0.431(1) 14(1)
H(1) -0.3287 -0.0571 0.2554 5.2
H(2) -0.3973 -0.2221 0.2321 5.8
H(3) -0.2687 -0.3506 0.2040 6.4
H(4) -0.0500 -0.4025 0.1805 6.1
H(5) 0.1496 -0.3555 0.1832 6.0
H(6) 0.2062 -0.1870 0.2056 4.7
H(7) 0.4320 0.0184 0.1619 6.7
H(8) 0.4563 0.0795 0.0352 8.6
H(9) 0.2973 0.1351 -0.0476 8.7
H(10) 0.0679 0.1681 -0.0690 8.6
H(11) -0.1157 0.1626 -0.0194 9.0
H(12) -0.1317 0.0967 0.1063 6.9
H(13) 0.0964 0.3110 0.3736 5.1
H(14) 0.1462 0.3266 0.5102 6.2
H(15) 0.1806 0.1881 0.5883 6.1
H(16) 0.1906 -0.0081 0.5995 6.0
H(17) 0.1691 -0.1605 0.5360 6.0
H(18) 0.1314 -0.1643 0.3996 5.0
H(19) 0.3853 -0.0291 0.2932 10.7
H(20) 0.3561 -0.1700 0.3592 13.3
H(21) 0.4894 -0.2012 0.3526 13.3
H(22) 0.4719 -0.1296 0.4745 17.0
H(23) 0.5545 -0.0624 0.4276 17.0
H(24) 0.4211 -0.0313 0.4343 17.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1) Mn N(1) 82.5(2) yes
O(3) Mn N(3) 79.3(2) yes
N(2) Mn N(3) 167.4(2) yes
O(1) Mn O(2) 168.8(2) yes
O(1) Mn O(3) 93.2(2) yes
O(1) Mn N(3) 95.5(2) yes
O(2) Mn N(3) 93.2(2) yes
O(3) Mn N(2) 91.1(2) yes
O(2) Mn N(2) 79.4(2) yes
N(1) Mn N(2) 97.0(2) yes
N(1) Mn N(3) 93.2(2) yes
O(2) Mn O(3) 95.2(2) yes
O(1) Mn N(2) 93.2(2) yes
O(2) Mn N(1) 90.1(2) yes
O(3) Mn N(1) 171.1(2) yes
C(11) O(1) Mn 114.2(4) no
C(21) O(2) Mn 118.2(5) no
C(31) O(3) Mn 118.4(4) no
C(17) N(1) C(1) 118.2(6) no
C(17) N(1) Mn 131.3(5) no
C(1) N(1) Mn 110.6(4) no
C(27) N(2) C(3) 118.3(8) no
C(27) N(2) Mn 132.4(6) no
C(3) N(2) Mn 109.2(5) no
C(37) N(3) C(5) 117.6(6) no
C(37) N(3) Mn 135.2(5) no
C(5) N(3) Mn 107.0(4) no
N(1) C(1) C(2) 122.0(6) no
N(1) C(1) C(11) 113.9(6) no
C(2) C(1) C(11) 124.1(7) no
C(1) C(2) C(15) 118.0(7) no
C(1) C(2) C(14) 116.8(7) no
C(15) C(2) C(14) 125.1(7) no
N(2) C(3) C(4) 123.2(8) no
N(2) C(3) C(21) 115.4(7) no
C(4) C(3) C(21) 121.4(9) no
C(24) C(4) C(25) 126.0(10) no
C(24) C(4) C(3) 118.0(10) no
C(25) C(4) C(3) 116.0(10) no
N(3) C(5) C(31) 117.2(6) no
N(3) C(5) C(6) 123.3(6) no
C(31) C(5) C(6) 119.6(7) no
C(34) C(6) C(35) 126.8(8) no
C(34) C(6) C(5) 118.0(7) no
C(35) C(6) C(5) 115.2(7) no
O(1) C(11) C(12) 124.0(6) no
O(1) C(11) C(1) 118.8(6) no
C(12) C(11) C(1) 117.2(7) no
C(11) C(12) C(13) 119.8(7) no
C(14) C(13) C(12) 122.5(8) no
C(13) C(14) C(2) 119.5(7) no
C(16) C(15) C(2) 119.7(7) no
C(15) C(16) C(17) 120.3(7) no
N(1) C(17) C(16) 121.8(7) no
O(2) C(21) C(22) 124.4(8) no
O(2) C(21) C(3) 117.7(7) no
C(22) C(21) C(3) 117.9(8) no
C(21) C(22) C(23) 119.5(9) no
C(24) C(23) C(22) 123.0(10) no
C(23) C(24) C(4) 120.0(10) no
C(26) C(25) C(4) 121.0(10) no
C(25) C(26) C(27) 120.0(10) no
N(2) C(27) C(26) 122.0(10) no
O(3) C(31) C(32) 121.5(6) no
O(3) C(31) C(5) 118.1(6) no
C(32) C(31) C(5) 120.5(7) no
C(31) C(32) C(33) 119.1(7) no
C(34) C(33) C(32) 121.9(7) no
C(33) C(34) C(6) 121.0(8) no
C(36) C(35) C(6) 121.0(7) no
C(35) C(36) C(37) 118.9(7) no
N(3) C(37) C(36) 124.0(7) no
O(4) C(7) C(8) 112.0(10) no
H(1) C(12) C(11) 120.01 no
H(1) C(12) C(13) 120.16 no
H(2) C(13) C(14) 118.58 no
H(2) C(13) C(12) 118.94 no
H(3) C(14) C(13) 120.38 no
H(3) C(14) C(2) 120.12 no
H(4) C(15) C(16) 119.96 no
H(4) C(15) C(2) 120.37 no
H(5) C(16) C(15) 120.12 no
H(5) C(16) C(17) 119.57 no
H(6) C(17) N(1) 118.98 no
H(6) C(17) C(16) 119.22 no
H(7) C(22) C(21) 120.20 no
H(7) C(22) C(23) 120.27 no
H(8) C(23) C(24) 118.94 no
H(8) C(23) C(22) 118.10 no
H(9) C(24) C(23) 119.71 no
H(9) C(24) C(4) 120.03 no
H(10) C(25) C(26) 119.71 no
H(10) C(25) C(4) 119.11 no
H(11) C(26) C(25) 120.17 no
H(11) C(26) C(27) 120.04 no
H(12) C(27) N(2) 119.02 no
H(12) C(27) C(26) 119.29 no
H(13) C(32) C(31) 120.55 no
H(13) C(32) C(33) 120.37 no
H(14) C(33) C(34) 118.88 no
H(14) C(33) C(32) 119.23 no
H(15) C(34) C(33) 119.75 no
H(15) C(34) C(6) 119.26 no
H(16) C(35) C(36) 119.89 no
H(16) C(35) C(6) 119.10 no
H(17) C(36) C(35) 120.14 no
H(17) C(36) C(37) 120.97 no
H(18) C(37) N(3) 118.17 no
H(18) C(37) C(36) 117.79 no
H(19) O(4) C(7) 108.53 no
H(21) C(7) H(20) 109.39 no
H(21) C(7) O(4) 106.82 no
H(21) C(7) C(8) 110.80 no
H(20) C(7) O(4) 107.90 no
H(20) C(7) C(8) 110.01 no
H(22) C(8) H(24) 110.74 no
H(22) C(8) H(23) 109.79 no
H(22) C(8) C(7) 108.96 no
H(24) C(8) H(23) 109.31 no
H(24) C(8) C(7) 109.45 no
H(23) C(8) C(7) 108.56 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn O(1) 1.912(4) yes
Mn O(3) 1.897(5) yes
Mn N(2) 2.209(6) yes
O(1) C(11) 1.333(7) yes
O(3) C(31) 1.340(7) yes
Mn O(2) 1.916(5) yes
Mn N(1) 2.038(6) yes
Mn N(3) 2.243(5) yes
O(2) C(21) 1.327(8) yes
N(1) C(17) 1.323(8) no
N(1) C(1) 1.386(8) no
N(2) C(27) 1.335(8) no
N(2) C(3) 1.339(9) no
N(3) C(37) 1.314(8) no
N(3) C(5) 1.348(8) no
C(1) C(2) 1.391(9) no
C(1) C(11) 1.399(8) no
C(2) C(15) 1.400(10) no
C(2) C(14) 1.420(10) no
C(3) C(4) 1.410(10) no
C(3) C(21) 1.450(10) no
C(4) C(24) 1.390(10) no
C(4) C(25) 1.400(10) no
C(5) C(31) 1.411(9) no
C(5) C(6) 1.430(10) no
C(6) C(34) 1.400(10) no
C(6) C(35) 1.420(10) no
C(11) C(12) 1.382(9) no
C(12) C(13) 1.400(10) no
C(13) C(14) 1.360(10) no
C(15) C(16) 1.350(10) no
C(16) C(17) 1.400(10) no
C(21) C(22) 1.350(10) no
C(22) C(23) 1.420(10) no
C(23) C(24) 1.350(10) no
C(25) C(26) 1.330(10) no
C(26) C(27) 1.400(10) no
C(31) C(32) 1.364(9) no
C(32) C(33) 1.410(10) no
C(33) C(34) 1.350(10) no
C(35) C(36) 1.340(10) no
C(36) C(37) 1.400(10) no
O(4) C(7) 1.400(10) no
C(7) C(8) 1.50(2) no
C(12) H(1) 0.948 no
C(13) H(2) 0.949 no
C(14) H(3) 0.952 no
C(15) H(4) 0.950 no
C(16) H(5) 0.950 no
C(17) H(6) 0.952 no
C(22) H(7) 0.948 no
C(23) H(8) 0.951 no
C(24) H(9) 0.951 no
C(25) H(10) 0.951 no
C(26) H(11) 0.952 no
C(27) H(12) 0.951 no
C(32) H(13) 0.949 no
C(33) H(14) 0.951 no
C(34) H(15) 0.951 no
C(35) H(16) 0.954 no
C(36) H(17) 0.950 no
C(37) H(18) 0.951 no
O(4) H(19) 0.979 no
C(7) H(21) 0.948 no
C(7) H(20) 0.953 no
C(8) H(22) 0.940 no
C(8) H(24) 0.946 no
C(8) H(23) 0.956 no
