#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005643.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_2005643
loop_
_publ_author_name
'Feng, Y.-L.'
'Liu, S.-X.'
_publ_section_title
;Chloro[N,N'-ethylenebis(3-imino-1-phenyl-1-butanonato-N,O)]manganese(III),
 [MnCl(C₂₂H₂₂N₂O₂)]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2768
_journal_page_last               2770
_journal_paper_doi               10.1107/S0108270196006579
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn Cl (C22 H22 N2 O2)]'
_chemical_formula_sum            'C22 H22 Cl Mn N2 O2'
_chemical_formula_weight         436.82
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                93.43(2)
_cell_angle_beta                 94.44(2)
_cell_angle_gamma                110.890(9)
_cell_formula_units_Z            2
_cell_length_a                   10.914(2)
_cell_length_b                   13.287(2)
_cell_length_c                   7.317(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     984.0(4)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4107
_diffrn_reflns_theta_max         26.05
_diffrn_standards_decay_%        +-1.7
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.172
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2227
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0535
_reflns_number_observed          2227
_reflns_number_total             3892
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1098.cif
_cod_data_source_block           kh1098a
_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        984.0(3)
_cod_database_code               2005643
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Mn(1) .31615(7) .22608(6) -.0444(1) 2.27(3)
Cl(1) .2030(1) .1233(1) .1934(2) 3.44(5)
O(1) .4874(3) .2247(3) .0128(5) 3.1(1)
O(2) .3690(3) .3638(3) .0877(4) 2.8(1)
N(1) .2751(4) .1041(3) -.2296(5) 2.3(1)
N(2) .1737(4) .2522(3) -.1901(5) 2.4(1)
C(1) .5435(5) .1628(4) -.0592(6) 2.3(2)
C(2) .4814(5) .0802(4) -.1924(7) 2.6(2)
C(3) .3511(5) .0517(4) -.2756(6) 2.4(2)
C(4) .3033(5) -.0418(4) -.4212(7) 3.3(2)
C(5) .1371(5) .0690(4) -.3090(7) 3.2(2)
C(6) .1047(5) .1665(4) -.3401(7) 3.5(2)
C(7) .1432(5) .3386(4) -.1748(7) 2.9(2)
C(8) .0372(7) .3508(5) -.3054(9) 5.3(3)
C(9) .2074(5) .4262(4) -.0393(7) 3.1(2)
C(10) .3119(4) .4341(4) .0846(6) 2.3(2)
C(11) .6835(5) .1925(4) .0159(6) 2.5(2)
C(12) .7568(5) .1281(4) -.0288(7) 3.0(2)
C(13) .8867(5) .1588(5) .0425(8) 3.7(2)
C(14) .9468(5) .2505(5) .1592(8) 3.7(2)
C(15) .8752(5) .3144(4) .2017(8) 3.6(2)
C(16) .7467(5) .2863(4) .1307(7) 3.2(2)
C(17) .3695(5) .5281(4) .2251(6) 2.5(2)
C(18) .4985(5) .5580(4) .3006(7) 3.0(2)
C(19) .5520(6) .6448(4) .4327(7) 3.8(2)
C(20) .4780(7) .7027(4) .4923(8) 4.4(2)
C(21) .3508(7) .6738(5) .4179(8) 4.9(3)
C(22) .2962(6) .5875(4) .2846(7) 3.8(2)
H(2) .5300 .0379 -.2330 3.2
H(4a) .2298 -.0972 -.3848 3.9
H(4b) .2791 -.0184 -.5339 3.9
H(4c) .3716 -.0691 -.4371 3.9
H(5a) .0811 .0272 -.2265 3.8
H(5b) .1254 .0266 -.4228 3.8
H(6a) .0122 .1488 -.3418 4.2
H(6b) .1319 .1915 -.4546 4.2
H(8a) .0285 .4182 -.2746 6.3
H(8b) .0602 .3481 -.4278 6.3
H(8c) -.0441 .2936 -.2965 6.3
H(9) .1755 .4840 -.0336 3.7
H(12) .7168 .0633 -.1083 3.6
H(13) .9356 .1151 .0097 4.4
H(14) 1.0359 .2700 .2099 4.4
H(15) .9159 .3788 .2817 4.3
H(16) .7000 .3322 .1607 3.8
H(18) .5508 .5186 .2616 3.7
H(19) .6412 .6648 .4831 4.6
H(20) .5152 .7620 .5840 5.3
H(21) .2989 .7133 .4581 5.9
H(22) .2074 .5687 .2333 4.5
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(1) N(1) 90.70(10) yes
O(1) Mn(1) N(2) 156.7(2) yes
O(1) Mn(1) Cl(1) 100.50(10) yes
O(2) Mn(1) O(1) 89.50(10) yes
O(2) Mn(1) N(1) 166.4(2) yes
O(2) Mn(1) N(2) 91.40(10) yes
O(2) Mn(1) Cl(1) 96.80(10) yes
N(1) Mn(1) N(2) 83.1(2) yes
N(1) Mn(1) Cl(1) 96.50(10) yes
N(2) Mn(1) Cl(1) 102.60(10) yes
C(1) O(1) Mn(1) 129.7(3) yes
C(10) O(2) Mn(1) 129.0(3) yes
C(3) N(1) C(5) 121.4(4) yes
C(3) N(1) Mn(1) 128.0(3) yes
C(5) N(1) Mn(1) 110.5(3) yes
C(7) N(2) C(6) 119.3(4) yes
C(7) N(2) Mn(1) 126.7(3) yes
C(6) N(2) Mn(1) 113.7(3) yes
O(1) C(1) C(2) 123.5(4) yes
O(1) C(1) C(11) 113.2(4) yes
C(2) C(1) C(11) 123.2(4) yes
C(1) C(2) C(3) 125.8(4) yes
N(1) C(3) C(2) 122.2(4) yes
N(1) C(3) C(4) 121.1(4) yes
C(2) C(3) C(4) 116.6(4) yes
N(1) C(5) C(6) 108.6(4) yes
N(2) C(6) C(5) 109.4(4) yes
N(2) C(7) C(9) 123.1(4) yes
N(2) C(7) C(8) 120.9(5) yes
C(9) C(7) C(8) 116.1(4) yes
C(10) C(9) C(7) 125.1(4) yes
O(2) C(10) C(9) 124.1(4) yes
O(2) C(10) C(17) 115.1(4) yes
C(9) C(10) C(17) 120.7(4) yes
C(16) C(11) C(12) 117.7(5) no
C(16) C(11) C(1) 120.5(4) no
C(12) C(11) C(1) 121.8(4) no
C(13) C(12) C(11) 120.0(5) no
C(14) C(13) C(12) 121.5(5) no
C(13) C(14) C(15) 118.5(5) no
C(16) C(15) C(14) 121.1(5) no
C(15) C(16) C(11) 121.2(5) no
C(18) C(17) C(22) 118.3(4) no
C(18) C(17) C(10) 120.2(4) no
C(22) C(17) C(10) 121.5(5) no
C(17) C(18) C(19) 120.4(5) no
C(20) C(19) C(18) 120.9(5) no
C(21) C(20) C(19) 119.0(5) no
C(20) C(21) C(22) 120.7(5) no
C(21) C(22) C(17) 120.7(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) O(1) 1.890(3) yes
Mn(1) O(2) 1.888(3) yes
Mn(1) N(1) 1.947(4) yes
Mn(1) N(2) 1.961(4) yes
Mn(1) Cl(1) 2.415(2) yes
O(1) C(1) 1.299(5) yes
O(2) C(10) 1.295(5) yes
N(1) C(3) 1.309(5) yes
N(1) C(5) 1.468(6) yes
N(2) C(7) 1.306(6) yes
N(2) C(6) 1.476(6) yes
C(1) C(11) 1.485(6) yes
C(5) C(6) 1.486(7) yes
C(10) C(17) 1.484(6) yes
C(1) C(2) 1.362(6) no
C(2) C(3) 1.410(6) no
C(3) C(4) 1.499(6) no
C(7) C(9) 1.415(7) no
C(7) C(8) 1.503(7) no
C(9) C(10) 1.370(6) no
C(11) C(16) 1.381(6) no
C(11) C(12) 1.406(6) no
C(12) C(13) 1.376(7) no
C(13) C(14) 1.365(8) no
C(14) C(15) 1.381(7) no
C(15) C(16) 1.367(7) no
C(17) C(18) 1.378(7) no
C(17) C(22) 1.384(7) no
C(18) C(19) 1.379(7) no
C(19) C(20) 1.376(8) no
C(20) C(21) 1.359(9) no
C(21) C(22) 1.382(7) no
