#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/93/2019343.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_2019343
loop_
_publ_author_name
'Chen, X. M.'
'Shi, K. L.'
'Mak, T. C. W.'
'Luo, B. S.'
_publ_section_title
;
 Aquabis(2,2'-bipyridine)chloromanganese(II) Perchlorate
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              358
_journal_paper_doi               10.1107/S0108270194005226
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H18 Cl2 Mn N4 O5'
_chemical_formula_weight         520.23
_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                79.15(2)
_cell_angle_beta                 84.860(10)
_cell_angle_gamma                76.05(3)
_cell_formula_units_Z            2
_cell_length_a                   8.903(2)
_cell_length_b                   9.594(2)
_cell_length_c                   14.175(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    302
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10.5
_cell_volume                     1152.8(5)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4098
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 125
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       polyhedral
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.51
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     285
_refine_ls_number_reflns         2998
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.002|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0688
_reflns_number_observed          2998
_reflns_number_total             4098
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1082sup1.cif
_cod_data_source_block           hu1082_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.002|F~o~|^2^]'
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~o~)+0.002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1152.8(4)
_cod_database_code               2019343
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_U_iso_or_equiv
Mn(1) .03061(7) .26577(6) .17750(4) .0419(2)
Cl(1) .19040(10) .32140(10) .03200(10) .0520(10)
O(1W) -.0892(3) .4927(3) .1685(2) .0620(10)
N(1) -.0710(4) .2216(4) .3316(2) .0610(10)
N(2) .1989(4) .2963(3) .2787(2) .0560(10)
C(1) -.1962(5) .1665(5) .3548(3) .0830(10)
C(2) -.2570(5) .1438(5) .4495(4) .1100(10)
C(3) -.1817(6) .1811(6) .5177(4) .1350(10)
C(4) -.0518(5) .2316(6) .4961(3) .1090(10)
C(5) .0037(5) .2536(4) .4001(3) .0700(10)
C(6) .1455(5) .3056(4) .3685(3) .0650(10)
C(7) .2233(5) .3619(5) .4290(3) .1000(10)
C(8) .3546(5) .4076(5) .3948(4) .1080(10)
C(9) .4120(5) .3939(5) .3041(4) .0860(10)
C(10) .3298(4) .3386(4) .2481(3) .0700(10)
N(3) .0858(3) .0260(3) .1770(2) .0440(10)
N(4) -.1671(3) .2191(3) .1086(2) .0440(10)
C(11) .2136(4) -.0670(4) .2123(3) .0550(10)
C(12) .2428(4) -.2138(4) .2148(3) .0670(10)
C(13) .1357(5) -.2685(4) .1772(4) .0750(10)
C(14) .0055(4) -.1738(4) .1388(3) .0600(10)
C(15) -.0182(4) -.0284(3) .1402(3) .0410(10)
C(16) -.1567(4) .0801(3) .1000(3) .0410(10)
C(17) -.2682(4) .0410(4) .0543(3) .0600(10)
C(18) -.3921(4) .1480(4) .0175(3) .0710(10)
C(19) -.4020(4) .2881(4) .0268(3) .0690(10)
C(20) -.2899(4) .3207(4) .0721(3) .0580(10)
Cl(2) .6553(2) .7406(2) .31070(10) .0790(10)
O(1) .5216(5) .7597(6) .3708(4) .0930(10)
O(2) .7440(6) .8342(6) .3342(5) .1220(10)
O(3) .7527(6) .5996(5) .3354(5) .1170(10)
O(4) .6221(6) .7871(5) .2127(4) .0820(10)
O(1') .8090(5) .6647(6) .3305(5) .1000(10)
O(2') .6332(6) .7076(6) .2186(4) .1080(10)
O(3') .6272(7) .8880(6) .3144(6) .2350(10)
O(4') .5483(6) .6736(6) .3738(4) .1030(10)
H(1WA) -.1139 .5438 .1145 .080
H(1WB) -.1575 .5377 .2031 .080
H(1) -.2449 .1416 .3045 .120
H(2) -.3479 .1052 .4648 .120
H(3) -.2222 .1686 .5831 .120
H(4) .0017 .2528 .5457 .120
H(7) .1866 .3663 .4944 .120
H(8) .4049 .4524 .4340 .150
H(9) .5075 .4206 .2805 .120
H(10) .3682 .3305 .1834 .120
H(11) .2882 -.0282 .2377 .100
H(12) .3354 -.2770 .2418 .100
H(13) .1527 -.3713 .1778 .100
H(14) -.0694 -.2095 .1112 .100
H(17) -.2584 -.0591 .0487 .100
H(18) -.4703 .1243 -.0149 .100
H(19) -.4884 .3637 .0023 .100
H(20) -.2978 .4202 .0783 .100
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Mn(1) O(1W) . 91.70(10) yes
O(1W) Mn(1) N(1) . 88.80(10) yes
O(1W) Mn(1) N(2) . 90.10(10) yes
Cl(1) Mn(1) N(3) . 94.60(10) yes
N(1) Mn(1) N(3) . 88.70(10) yes
Cl(1) Mn(1) N(4) . 98.70(10) yes
N(1) Mn(1) N(4) . 94.90(10) yes
N(3) Mn(1) N(4) . 73.00(10) yes
Mn(1) N(1) C(5) . 116.1(3) yes
Mn(1) N(2) C(6) . 116.5(3) yes
C(6) N(2) C(10) . 118.6(4) yes
C(1) C(2) C(3) . 116.6(5) yes
C(3) C(4) C(5) . 119.0(5) yes
N(1) C(5) C(6) . 116.5(3) yes
N(2) C(6) C(5) . 116.7(4) yes
C(5) C(6) C(7) . 122.7(4) yes
C(7) C(8) C(9) . 120.1(5) yes
N(2) C(10) C(9) . 123.5(4) yes
Mn(1) N(3) C(15) . 117.7(2) yes
Mn(1) N(4) C(16) . 117.0(2) yes
C(16) N(4) C(20) . 118.0(3) yes
C(11) C(12) C(13) . 118.1(3) yes
C(13) C(14) C(15) . 119.9(4) yes
N(3) C(15) C(16) . 115.9(3) yes
N(4) C(16) C(15) . 116.3(3) yes
C(15) C(16) C(17) . 122.2(3) yes
C(17) C(18) C(19) . 119.4(4) yes
N(4) C(20) C(19) . 122.7(4) yes
Cl(1) Mn(1) N(1) . 166.40(10) yes
Cl(1) Mn(1) N(2) . 94.60(10) yes
N(1) Mn(1) N(2) . 71.80(10) yes
O(1W) Mn(1) N(3) . 163.20(10) yes
N(2) Mn(1) N(3) . 104.90(10) yes
O(1W) Mn(1) N(4) . 90.70(10) yes
N(2) Mn(1) N(4) . 166.70(10) yes
Mn(1) N(1) C(1) . 123.6(3) yes
C(1) N(1) C(5) . 120.3(4) yes
Mn(1) N(2) C(10) . 123.0(3) yes
N(1) C(1) C(2) . 122.0(5) yes
C(2) C(3) C(4) . 122.1(5) yes
N(1) C(5) C(4) . 119.8(4) yes
C(4) C(5) C(6) . 123.7(4) yes
N(2) C(6) C(7) . 120.6(4) yes
C(6) C(7) C(8) . 119.4(5) yes
C(8) C(9) C(10) . 117.7(4) yes
Mn(1) N(3) C(11) . 124.1(3) yes
C(11) N(3) C(15) . 118.1(3) yes
Mn(1) N(4) C(20) . 124.9(3) yes
N(3) C(11) C(12) . 123.4(4) yes
C(12) C(13) C(14) . 119.1(4) yes
N(3) C(15) C(14) . 121.4(3) yes
C(14) C(15) C(16) . 122.7(4) yes
N(4) C(16) C(17) . 121.5(3) yes
C(16) C(17) C(18) . 118.8(4) yes
C(18) C(19) C(20) . 119.6(3) yes
O(1) Cl(2) O(3) . 111.7(3) no
O(2) Cl(2) O(3) . 103.1(3) no
O(3) Cl(2) O(4) . 116.4(4) no
O(1') Cl(2) O(3') . 113.4(4) no
O(1) Cl(2) O(4) . 112.1(3) no
O(2) Cl(2) O(4) . 106.9(4) no
O(1') Cl(2) O(2') . 103.6(3) no
O(1') Cl(2) O(4') . 110.3(3) no
O(1W) H(1WA) Cl(1) 2_565 177.6(4) yes
O(1W) H(1WB) O(3) 1_455 152.8(4) yes
O(1W) H(1WB) O(1') 1_455 142.2(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) Cl(1) . 2.4470(10) yes
Mn(1) N(1) . 2.291(3) yes
Mn(1) N(3) . 2.235(3) yes
N(1) C(1) . 1.335(6) yes
N(2) C(6) . 1.330(5) yes
C(1) C(2) . 1.400(7) yes
C(3) C(4) . 1.348(8) yes
C(5) C(6) . 1.469(6) yes
C(7) C(8) . 1.363(7) yes
C(9) C(10) . 1.377(7) yes
N(3) C(5) . 1.350(5) yes
N(4) C(20) . 1.346(4) yes
C(12) C(13) . 1.380(7) yes
C(14) C(15) . 1.364(5) yes
C(16) C(17) . 1.390(6) yes
C(18) C(19) . 1.355(6) yes
Mn(1) O(1W) . 2.167(3) yes
Mn(1) N(2) . 2.268(4) yes
Mn(1) N(4) . 2.259(3) yes
N(1) C(5) . 1.344(6) yes
N(2) C(10) . 1.336(5) yes
C(2) C(3) . 1.370(8) yes
C(4) C(5) . 1.402(6) yes
C(6) C(7) . 1.402(7) yes
C(8) C(9) . 1.359(7) yes
N(3) C(11) . 1.336(4) yes
N(4) C(16) . 1.342(5) yes
C(11) C(12) . 1.364(5) yes
C(13) C(14) . 1.373(5) yes
C(15) C(16) . 1.488(4) yes
C(17) C(18) . 1.378(5) yes
C(19) C(20) . 1.360(6) yes
Cl(2) O(1) . 1.395(5) no
Cl(2) O(3) . 1.419(5) no
Cl(2) O(1') . 1.412(5) no
Cl(2) O(3') . 1.386(6) no
Cl(2) O(2) . 1.430(7) no
Cl(2) O(4) . 1.411(5) no
Cl(2) O(2') . 1.439(6) no
Cl(2) O(4') . 1.430(6) no
O(1W) Cl(1) 2_565 3.137(3) yes
O(1W) O(3) 1_455 2.872(3) yes
O(1W) O(1') 1_455 3.025(3) yes
