#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005083.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_2005083
loop_
_publ_author_name
'Tamaki, K.'
'Okabe, N.'
_publ_section_title
;
 Manganese Cupferronate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1612
_journal_page_last               1614
_journal_paper_doi               10.1107/S0108270196002661
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mn (C6 H5 N2 O2)2]'
_chemical_formula_moiety         'C12 H10 Mn1 N4 O4'
_chemical_formula_sum            'C12 H10 Mn N4 O4'
_chemical_formula_weight         329.18
_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           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.1410(10)
_cell_length_b                   19.570(2)
_cell_length_c                   11.3660(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.8
_cell_measurement_theta_min      13.4
_cell_volume                     1365.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985) and DIRDIF (Beurskens, 1984)'
_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  0.033
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3513
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.20
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2082
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          2082
_reflns_number_total             3226
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1196.cif
_cod_data_source_block           mncu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(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 =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1365.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H10 Mn1 N4 O4'
_cod_database_code               2005083
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(1) .24529(8) .03272(3) .44850(4) 2.19(2)
O(1A) .2626(4) .13640(10) .5132(2) 3.30(10)
O(1B) .2867(4) .06150(10) .2687(2) 3.20(10)
O(2A) -.0405(4) .05680(10) .5517(2) 2.90(10)
O(2B) .5678(4) .00590(10) .3977(2) 3.20(10)
N(1A) .1336(4) .14800(10) .5996(2) 2.40(10)
N(1B) .4833(4) .05130(10) .2313(2) 2.40(10)
N(2A) -.0253(4) .10890(10) .6247(2) 2.90(10)
N(2B) .6343(4) .0227(2) .2926(2) 2.80(10)
C(1A) .1768(5) .2066(2) .6736(3) 2.50(10)
C(1B) .5314(6) .0728(2) .1129(3) 2.70(10)
C(2A) .0207(6) .2296(2) .7491(3) 3.4(2)
C(2B) .7320(7) .0608(3) .0679(4) 4.5(2)
C(3A) .0733(8) .2825(2) .8255(4) 4.3(2)
C(3B) .7688(8) .0793(3) -.0475(4) 4.9(2)
C(4A) .2756(8) .3122(2) .8252(4) 4.4(2)
C(4B) .6100(8) .1088(2) -0.1142(4) 4.6(2)
C(5A) .4269(7) .2898(2) .7484(4) 4.5(2)
C(5B) .4131(9) .1220(3) -.0675(4) 6.1(3)
C(6A) .3782(7) .2369(2) .6710(4) 3.7(2)
C(6B) .3724(7) .1036(3) .0477(4) 4.9(2)
H(2A) -0.117(5) .211(2) .749(3) 2.2(7)
H(2B) .828(7) .046(2) .114(4) 6.0(10)
H(3A) -.035(6) .296(2) .872(4) 5.0(10)
H(3B) .907(8) .070(2) -.082(4) 7.0(10)
H(4A) .302(7) .350(2) .883(4) 5.0(10)
H(4B) .630(6) .122(2) -0.191(4) 5.0(10)
H(5A) .569(6) .310(2) .748(3) 4.0(10)
H(5B) .297(8) .138(3) -0.113(5) 9(2)
H(6A) .466(6) .221(2) .622(4) 4.0(10)
H(6B) .245(6) .113(2) .079(3) 5.0(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1A) Mn(1) O(1B) . . . 94.12(9) yes
O(1A) Mn(1) O(2A) . . . 69.38(8) yes
O(1A) Mn(1) O(2A) . . 3_556 141.86(8) yes
O(1A) Mn(1) O(2B) . . . 106.57(9) yes
O(1A) Mn(1) O(2B) . . 3_656 91.80(10) yes
O(1B) Mn(1) O(2A) . . . 124.96(9) yes
O(1B) Mn(1) O(2A) . . 3_556 107.30(10) yes
O(1B) Mn(1) O(2B) . . . 70.84(8) yes
O(1B) Mn(1) O(2B) . . 3_656 140.89(8) yes
O(2A) Mn(1) O(2A) . . 3_556 72.49(9) yes
O(2A) Mn(1) O(2B) . . . 163.26(9) yes
O(2A) Mn(1) O(2B) . . 3_656 93.22(9) yes
O(2B) Mn(1) O(2A) . . 3_556 110.10(9) yes
O(2A) Mn(1) O(2B) 3_556 . 3_656 90.75(9) yes
O(2B) Mn(1) O(2B) . . 3_656 70.41(9) yes
Mn(1) O(1A) N(1A) . . . 113.4(2) yes
Mn(1) O(1B) N(1B) . . . 114.0(2) yes
Mn(1) O(2A) Mn(1) . . . 107.51(9) yes
Mn(1) O(2A) N(2A) . . . 117.4(2) yes
Mn(1) O(2A) N(2A) . 3_556 3_556 131.4(2) yes
Mn(1) O(2B) Mn(1) . . . 109.59(9) yes
Mn(1) O(2B) N(2B) . . . 119.8(2) yes
Mn(1) O(2B) N(2B) . 3_656 3_656 129.8(2) yes
O(1A) N(1A) N(2A) . . . 123.3(3) yes
O(1A) N(1A) C(1A) . . . 118.3(2) yes
N(2A) N(1A) C(1A) . . . 118.3(3) yes
O(1B) N(1B) N(2B) . . . 123.6(3) yes
O(1B) N(1B) C(1B) . . . 118.2(3) yes
N(2B) N(1B) C(1B) . . . 118.2(3) yes
O(2A) N(2A) N(1A) . . . 111.3(2) yes
O(2B) N(2B) N(1B) . . . 111.5(2) yes
N(1A) C(1A) C(2A) . . . 120.2(3) yes
N(1A) C(1A) C(6A) . . . 118.8(3) yes
C(2A) C(1A) C(6A) . . . 120.9(3) yes
N(1B) C(1B) C(2B) . . . 120.5(3) yes
N(1B) C(1B) C(6B) . . . 118.5(3) yes
C(2B) C(1B) C(6B) . . . 121.0(4) yes
C(1A) C(2A) C(3A) . . . 118.7(4) yes
C(1B) C(2B) C(3B) . . . 118.8(4) yes
C(2A) C(3A) C(4A) . . . 120.8(4) yes
C(2B) C(3B) C(4B) . . . 120.6(4) yes
C(3A) C(4A) C(5A) . . . 119.9(4) yes
C(3B) C(4B) C(5B) . . . 120.0(4) yes
C(4A) C(5A) C(6A) . . . 120.5(4) yes
C(4B) C(5B) C(6B) . . . 120.4(4) yes
C(1A) C(6A) C(5A) . . . 119.2(4) yes
C(1B) C(6B) C(5B) . . . 119.1(4) yes
C(1A) C(2A) H(2A) . . . 121(2) no
C(3A) C(2A) H(2A) . . . 120(2) no
C(1B) C(2B) H(2B) . . . 117(3) no
C(3B) C(2B) H(2B) . . . 124(3) no
C(2A) C(3A) H(3A) . . . 115(3) no
C(4A) C(3A) H(3A) . . . 124(3) no
C(2B) C(3B) H(3B) . . . 121(3) no
C(4B) C(3B) H(3B) . . . 119(3) no
C(3A) C(4A) H(4A) . . . 116(2) no
C(5A) C(4A) H(4A) . . . 124(2) no
C(3B) C(4B) H(4B) . . . 123(3) no
C(5B) C(4B) H(4B) . . . 117(3) no
C(4A) C(5A) H(5A) . . . 120(2) no
C(6A) C(5A) H(5A) . . . 119(2) no
C(4B) C(5B) H(5B) . . . 122(3) no
C(6B) C(5B) H(5B) . . . 117(3) no
C(1A) C(6A) H(6A) . . . 117(3) no
C(5A) C(6A) H(6A) . . . 124(3) no
C(1B) C(6B) H(6B) . . . 120(3) no
C(5B) C(6B) H(6B) . . . 121(3) no
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) O(1A) . 2.159(2) yes
Mn(1) O(1B) . 2.142(2) yes
Mn(1) O(2A) . 2.190(2) yes
Mn(1) O(2A) 3_556 2.157(2) yes
Mn(1) O(2B) . 2.144(2) yes
Mn(1) O(2B) 3_656 2.198(2) yes
O(1A) N(1A) . 1.299(3) yes
O(1B) N(1B) . 1.307(3) yes
O(2A) N(2A) . 1.316(3) yes
O(2B) N(2B) . 1.315(3) yes
N(1A) N(2A) . 1.279(4) yes
N(1A) C(1A) . 1.442(4) yes
N(1B) N(2B) . 1.274(4) yes
N(1B) C(1B) . 1.448(4) yes
C(1A) C(2A) . 1.381(5) yes
C(1A) C(6A) . 1.373(5) yes
C(1B) C(2B) . 1.368(5) yes
C(1B) C(6B) . 1.351(5) yes
C(2A) C(3A) . 1.383(5) yes
C(2B) C(3B) . 1.386(5) yes
C(3A) C(4A) . 1.372(6) yes
C(3B) C(4B) . 1.348(6) yes
C(4A) C(5A) . 1.366(6) yes
C(4B) C(5B) . 1.359(6) yes
C(5A) C(6A) . 1.385(6) yes
C(5B) C(6B) . 1.387(6) yes
C(2A) H(2A) . 0.92(3) no
C(2B) H(2B) . 0.83(4) no
C(3A) H(3A) . 0.90(4) no
C(3B) H(3B) . 0.96(5) no
C(4A) H(4A) . 1.00(4) no
C(4B) H(4B) . 0.93(4) no
C(5A) H(5A) . 0.96(4) no
C(5B) H(5B) . 0.92(5) no
C(6A) H(6A) . 0.84(4) no
C(6B) H(6B) . 0.89(4) no
