#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/97/2209790.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_2209790
loop_
_publ_author_name
'Liang Chen'
'Xian-Wen Wang'
'Fu-Ping Chen'
'Ying Chen'
'Jing-Zhong Chen'
_publ_section_title
;
 Chlorobis(1,10-phenanthroline)(trichloroacetato)manganese(II)
;
_journal_coeditor_code           CI2085
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1743
_journal_page_last               m1745
_journal_paper_doi               10.1107/S1600536806024937
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C2 Cl3 O2) Cl (C12 H8 N2)2]'
_chemical_formula_moiety         'C26 H16 Cl4 Mn N4 O2'
_chemical_formula_sum            'C26 H16 Cl4 Mn N4 O2'
_chemical_formula_weight         613.17
_chemical_name_systematic
;
Chlorobis(1,10-phenanthroline)(trichloroacetato)manganese(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.992(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1550(5)
_cell_length_b                   10.6381(3)
_cell_length_c                   14.6858(4)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2611.02(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.35
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD APEX-II area-detector'
_diffrn_measurement_method       ω
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24639
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0304
_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)+(0.0398P)²+0.8491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                5462
_reflns_number_total             6585
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2085.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209790
_cod_database_fobs_code          2209790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.290842(13) 0.87825(2) 0.135621(17) 0.03437(7) Uani d . 1 A .
Cl Cl1A 0.0873(3) 0.4581(7) -0.0553(4) 0.0886(11) Uani d PD 0.396(17) A 1
Cl Cl2A 0.24453(19) 0.5062(4) -0.0389(3) 0.0552(12) Uani d PD 0.396(17) A 1
Cl Cl1B 0.0772(3) 0.4605(4) -0.0256(6) 0.1050(16) Uani d PDU 0.604(17) A 2
Cl Cl2B 0.2264(6) 0.5029(4) -0.0499(4) 0.1184(12) Uani d PDU 0.604(17) A 2
Cl Cl3 0.22288(4) 0.41097(5) 0.13239(5) 0.07200(17) Uani d . 1 A .
Cl Cl4 0.34054(2) 0.89664(4) 0.31509(3) 0.04446(10) Uani d . 1 . .
C C26 0.17875(11) 0.51186(18) 0.02948(14) 0.0507(4) Uani d D 1 . .
C C25 0.18028(10) 0.64942(16) 0.06815(12) 0.0397(3) Uani d . 1 A .
O O1 0.24945(7) 0.68811(12) 0.11570(9) 0.0455(3) Uani d . 1 . .
O O2 0.11744(8) 0.70194(16) 0.05042(13) 0.0709(4) Uani d . 1 . .
C C1 0.42085(11) 0.67142(18) 0.12606(15) 0.0493(4) Uani d . 1 A .
H H1 0.3819 0.6137 0.1246 0.059 Uiso calc R 1 . .
C C2 0.49417(12) 0.6262(2) 0.12981(16) 0.0577(5) Uani d . 1 . .
H H2 0.5033 0.5402 0.1299 0.069 Uiso calc R 1 . .
C C3 0.55213(11) 0.7097(2) 0.13342(15) 0.0563(5) Uani d . 1 . .
H H3 0.6014 0.6808 0.1366 0.068 Uiso calc R 1 . .
C C4 0.53746(10) 0.83889(19) 0.13229(12) 0.0451(4) Uani d . 1 . .
C C5 0.59480(11) 0.9336(2) 0.13602(15) 0.0577(5) Uani d . 1 . .
H H5 0.6454 0.9094 0.1408 0.069 Uiso calc R 1 . .
C C6 0.57704(11) 1.0567(2) 0.13270(15) 0.0572(5) Uani d . 1 . .
H H6 0.6157 1.1159 0.1359 0.069 Uiso calc R 1 . .
C C7 0.49971(10) 1.09796(18) 0.12438(13) 0.0452(4) Uani d . 1 . .
C C8 0.47727(12) 1.22449(19) 0.11647(15) 0.0555(5) Uani d . 1 . .
H H8 0.5135 1.2868 0.1172 0.067 Uiso calc R 1 . .
C C9 0.40218(13) 1.25591(19) 0.10764(17) 0.0606(5) Uani d . 1 . .
H H9 0.3861 1.3396 0.1010 0.073 Uiso calc R 1 . .
C C10 0.34996(12) 1.16105(17) 0.10874(16) 0.0523(4) Uani d . 1 A .
H H10 0.2991 1.1839 0.1038 0.063 Uiso calc R 1 . .
C C11 0.44249(9) 1.00766(16) 0.12315(11) 0.0362(3) Uani d . 1 A .
C C12 0.46144(9) 0.87628(16) 0.12713(11) 0.0362(3) Uani d . 1 A .
N N1 0.40421(8) 0.79286(13) 0.12450(10) 0.0387(3) Uani d . 1 . .
N N2 0.36833(8) 1.04028(13) 0.11638(10) 0.0397(3) Uani d . 1 . .
C C13 0.22824(11) 0.83644(19) -0.10096(14) 0.0495(4) Uani d . 1 A .
H H13 0.2722 0.7832 -0.0834 0.059 Uiso calc R 1 . .
C C14 0.17844(14) 0.8475(2) -0.20055(15) 0.0625(5) Uani d . 1 . .
H H14 0.1886 0.8011 -0.2481 0.075 Uiso calc R 1 . .
C C15 0.11506(14) 0.9266(2) -0.22729(14) 0.0621(5) Uani d . 1 . .
H H15 0.0821 0.9361 -0.2937 0.075 Uiso calc R 1 . .
C C16 0.09892(11) 0.99465(18) -0.15467(13) 0.0466(4) Uani d . 1 . .
C C17 0.03286(12) 1.0789(2) -0.17577(15) 0.0549(5) Uani d . 1 . .
H H17 -0.0008 1.0941 -0.2412 0.066 Uiso calc R 1 . .
C C18 0.01835(11) 1.13644(18) -0.10300(15) 0.0517(4) Uani d . 1 . .
H H18 -0.0254 1.1901 -0.1190 0.062 Uiso calc R 1 . .
C C19 0.06918(10) 1.11643(15) -0.00118(13) 0.0412(4) Uani d . 1 . .
C C20 0.05576(11) 1.17240(18) 0.07767(15) 0.0489(4) Uani d . 1 . .
H H20 0.0124 1.2258 0.0654 0.059 Uiso calc R 1 . .
C C21 0.10673(12) 1.14767(19) 0.17194(15) 0.0524(4) Uani d . 1 . .
H H21 0.0984 1.1835 0.2249 0.063 Uiso calc R 1 . .
C C22 0.17180(11) 1.06806(18) 0.18876(13) 0.0470(4) Uani d . 1 A .
H H22 0.2065 1.0527 0.2538 0.056 Uiso calc R 1 . .
C C23 0.13566(9) 1.03660(15) 0.02225(12) 0.0357(3) Uani d . 1 A .
C C24 0.15115(9) 0.97497(15) -0.05604(11) 0.0369(3) Uani d . 1 A .
N N3 0.21575(8) 0.89845(13) -0.03005(10) 0.0388(3) Uani d . 1 . .
N N4 0.18664(8) 1.01318(13) 0.11664(10) 0.0386(3) Uani d . 1 . .
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'
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'
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_publ_flag
O1 Mn1 N3 84.94(5) y
O1 Mn1 N4 110.18(5) y
N3 Mn1 N4 72.10(5) y
O1 Mn1 N2 152.53(5) y
N3 Mn1 N2 86.46(5) y
N4 Mn1 N2 91.77(5) y
O1 Mn1 N1 83.89(5) y
N3 Mn1 N1 97.98(5) y
N4 Mn1 N1 161.37(5) y
N2 Mn1 N1 71.54(5) y
O1 Mn1 Cl4 100.71(4) y
N3 Mn1 Cl4 163.26(4) y
N4 Mn1 Cl4 91.18(4) y
N2 Mn1 Cl4 94.96(4) y
N1 Mn1 Cl4 98.28(4) y
C25 C26 Cl2B 111.0(2) ?
C25 C26 Cl1A 116.3(3) ?
Cl2B C26 Cl1A 95.2(2) ?
C25 C26 Cl3 108.61(12) ?
Cl2B C26 Cl3 111.6(2) ?
Cl1A C26 Cl3 113.6(3) ?
C25 C26 Cl1B 108.6(3) ?
Cl2B C26 Cl1B 112.6(2) ?
Cl3 C26 Cl1B 104.1(2) ?
C25 C26 Cl2A 107.80(17) ?
Cl1A C26 Cl2A 104.0(2) ?
Cl3 C26 Cl2A 105.82(15) ?
Cl1B C26 Cl2A 121.3(4) ?
O2 C25 O1 129.13(18) ?
O2 C25 C26 118.30(16) ?
O1 C25 C26 112.56(14) ?
C25 O1 Mn1 127.83(11) ?
N1 C1 C2 122.96(18) ?
N1 C1 H1 118.5 ?
C2 C1 H1 118.5 ?
C3 C2 C1 119.14(19) ?
C3 C2 H2 120.4 ?
C1 C2 H2 120.4 ?
C2 C3 C4 119.98(17) ?
C2 C3 H3 120.0 ?
C4 C3 H3 120.0 ?
C3 C4 C12 117.11(17) ?
C3 C4 C5 123.92(17) ?
C12 C4 C5 118.97(18) ?
C6 C5 C4 121.51(17) ?
C6 C5 H5 119.2 ?
C4 C5 H5 119.2 ?
C5 C6 C7 121.02(18) ?
C5 C6 H6 119.5 ?
C7 C6 H6 119.5 ?
C8 C7 C11 117.76(17) ?
C8 C7 C6 123.16(17) ?
C11 C7 C6 119.07(18) ?
C9 C8 C7 119.56(17) ?
C9 C8 H8 120.2 ?
C7 C8 H8 120.2 ?
C8 C9 C10 118.93(19) ?
C8 C9 H9 120.5 ?
C10 C9 H9 120.5 ?
N2 C10 C9 123.83(18) ?
N2 C10 H10 118.1 ?
C9 C10 H10 118.1 ?
N2 C11 C7 122.15(16) ?
N2 C11 C12 117.88(14) ?
C7 C11 C12 119.96(15) ?
N1 C12 C4 122.70(16) ?
N1 C12 C11 117.88(13) ?
C4 C12 C11 119.41(15) ?
C1 N1 C12 118.09(14) ?
C1 N1 Mn1 125.80(12) ?
C12 N1 Mn1 115.73(10) ?
C10 N2 C11 117.75(15) ?
C10 N2 Mn1 126.18(12) ?
C11 N2 Mn1 115.76(11) ?
N3 C13 C14 122.92(18) ?
N3 C13 H13 118.5 ?
C14 C13 H13 118.5 ?
C15 C14 C13 119.14(18) ?
C15 C14 H14 120.4 ?
C13 C14 H14 120.4 ?
C14 C15 C16 120.23(18) ?
C14 C15 H15 119.9 ?
C16 C15 H15 119.9 ?
C24 C16 C15 116.58(17) ?
C24 C16 C17 119.24(17) ?
C15 C16 C17 124.17(17) ?
C18 C17 C16 121.42(17) ?
C18 C17 H17 119.3 ?
C16 C17 H17 119.3 ?
C17 C18 C19 121.02(17) ?
C17 C18 H18 119.5 ?
C19 C18 H18 119.5 ?
C23 C19 C20 117.60(16) ?
C23 C19 C18 119.14(16) ?
C20 C19 C18 123.25(16) ?
C21 C20 C19 119.33(16) ?
C21 C20 H20 120.3 ?
C19 C20 H20 120.3 ?
C20 C21 C22 119.42(17) ?
C20 C21 H21 120.3 ?
C22 C21 H21 120.3 ?
N4 C22 C21 123.24(17) ?
N4 C22 H22 118.4 ?
C21 C22 H22 118.4 ?
N4 C23 C19 122.67(15) ?
N4 C23 C24 117.61(14) ?
C19 C23 C24 119.72(14) ?
N3 C24 C16 122.84(15) ?
N3 C24 C23 117.73(14) ?
C16 C24 C23 119.42(15) ?
C13 N3 C24 118.23(15) ?
C13 N3 Mn1 125.13(12) ?
C24 N3 Mn1 116.54(10) ?
C22 N4 C23 117.73(14) ?
C22 N4 Mn1 126.25(12) ?
C23 N4 Mn1 116.02(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1 2.1378(12) y
Mn1 N3 2.2876(14) y
Mn1 N4 2.3033(13) y
Mn1 N2 2.3109(14) y
Mn1 N1 2.3131(13) y
Mn1 Cl4 2.4374(5) y
Cl1A C26 1.738(5) ?
Cl2A C26 1.837(4) ?
Cl1B C26 1.785(4) ?
Cl2B C26 1.704(4) ?
Cl3 C26 1.770(2) ?
C26 C25 1.566(3) ?
C25 O2 1.204(2) ?
C25 O1 1.245(2) ?
C1 N1 1.325(2) ?
C1 C2 1.396(3) ?
C1 H1 0.93 ?
C2 C3 1.362(3) ?
C2 H2 0.93 ?
C3 C4 1.399(3) ?
C3 H3 0.93 ?
C4 C12 1.410(2) ?
C4 C5 1.435(3) ?
C5 C6 1.345(3) ?
C5 H5 0.93 ?
C6 C7 1.430(3) ?
C6 H6 0.93 ?
C7 C8 1.398(3) ?
C7 C11 1.410(2) ?
C8 C9 1.360(3) ?
C8 H8 0.93 ?
C9 C10 1.389(3) ?
C9 H9 0.93 ?
C10 N2 1.321(2) ?
C10 H10 0.93 ?
C11 N2 1.356(2) ?
C11 C12 1.435(2) ?
C12 N1 1.356(2) ?
C13 N3 1.325(2) ?
C13 C14 1.392(3) ?
C13 H13 0.93 ?
C14 C15 1.354(3) ?
C14 H14 0.93 ?
C15 C16 1.411(3) ?
C15 H15 0.93 ?
C16 C24 1.403(2) ?
C16 C17 1.431(3) ?
C17 C18 1.344(3) ?
C17 H17 0.93 ?
C18 C19 1.434(3) ?
C18 H18 0.93 ?
C19 C23 1.404(2) ?
C19 C20 1.405(3) ?
C20 C21 1.357(3) ?
C20 H20 0.93 ?
C21 C22 1.395(3) ?
C21 H21 0.93 ?
C22 N4 1.326(2) ?
C22 H22 0.93 ?
C23 N4 1.356(2) ?
C23 C24 1.443(2) ?
C24 N3 1.354(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C8 H8 Cl4 2_655 0.93 2.71 3.565(2) 154 yes
C18 H18 O2 3_575 0.93 2.54 3.334(3) 144 yes
C20 H20 O2 3_575 0.93 2.43 3.255(3) 148 yes
