#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/59/2235928.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_2235928
loop_
_publ_author_name
'Saphu, Watcharin'
'Chanthee, Songwuit'
'Chainok, Kittipong'
'Harding, David J.'
'Pakawatchai, Chaveng'
_publ_section_title
;
 trans-Bis(nitrato-κO)bis(1,10-phenanthroline-κ²N,N')manganese(II)
;
_journal_coeditor_code           NG5277
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1026
_journal_paper_doi               10.1107/S1600536812029364
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (N O3)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C24 H16 Mn N6 O6'
_chemical_formula_sum            'C24 H16 Mn N6 O6'
_chemical_formula_weight         539.37
_chemical_name_systematic
;
trans-Bis(nitrato-κO)bis(1,10-phenanthroline-
κ²N,N')manganese(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.3870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6191(6)
_cell_length_b                   15.1164(8)
_cell_length_c                   13.4526(7)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.13
_cell_measurement_theta_min      2.46
_cell_volume                     2278.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'ω and φ scans'
_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  0.0278
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13250
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2748
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.5759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2367
_reflns_number_total             2748
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5277.cif
_cod_data_source_block           I
_cod_database_code               2235928
_cod_database_fobs_code          2235928
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.5000 0.53331(2) 0.2500 0.04311(14) Uani d S 1 2 . .
O O2B 0.6274(5) 0.4964(4) 0.4166(6) 0.0606(12) Uani d PDU 0.50 1 A 2
N N3B 0.7282(5) 0.5186(4) 0.4076(6) 0.039(2) Uani d PDU 0.50 1 A 2
N N1 0.58698(13) 0.41378(9) 0.19902(11) 0.0433(3) Uani d . 1 1 A .
C C1 0.67011(17) 0.41303(13) 0.14807(15) 0.0509(4) Uani d . 1 1 . .
H H1 0.6993 0.4670 0.1322 0.061 Uiso calc R 1 1 A .
N N2 0.46192(14) 0.65384(10) 0.33693(12) 0.0470(4) Uani d . 1 1 A .
C C2 0.71604(18) 0.33619(14) 0.11701(17) 0.0575(5) Uani d . 1 1 A .
H H2 0.7726 0.3390 0.0795 0.069 Uiso calc R 1 1 . .
C C3 0.67701(19) 0.25688(14) 0.14224(18) 0.0608(5) Uani d . 1 1 . .
H H3 0.7077 0.2047 0.1231 0.073 Uiso calc R 1 1 A .
C C4 0.59018(18) 0.25400(12) 0.19736(16) 0.0533(5) Uani d . 1 1 A .
C C5 0.54589(15) 0.33464(11) 0.22300(14) 0.0423(4) Uani d . 1 1 . .
C C6 0.5430(2) 0.17310(14) 0.2252(2) 0.0742(7) Uani d . 1 1 . .
H H6 0.5724 0.1195 0.2085 0.089 Uiso calc R 1 1 A .
C C7 0.42093(19) 0.65392(15) 0.41958(16) 0.0584(5) Uani d . 1 1 . .
H H7 0.4096 0.5998 0.4485 0.070 Uiso calc R 1 1 A .
C C8 0.3938(2) 0.73067(18) 0.46553(18) 0.0684(6) Uani d . 1 1 A .
H H8 0.3632 0.7275 0.5227 0.082 Uiso calc R 1 1 . .
C C9 0.4125(2) 0.81020(16) 0.42592(17) 0.0702(7) Uani d . 1 1 . .
H H9 0.3957 0.8622 0.4564 0.084 Uiso calc R 1 1 A .
C C10 0.45699(18) 0.81377(13) 0.33906(16) 0.0571(5) Uani d . 1 1 A .
C C11 0.47871(16) 0.73301(11) 0.29567(14) 0.0438(4) Uani d . 1 1 . .
C C12 0.4796(2) 0.89451(13) 0.29208(19) 0.0760(7) Uani d . 1 1 . .
H H12 0.4658 0.9482 0.3207 0.091 Uiso calc R 1 1 A .
O O1A 0.6994(7) 0.5637(6) 0.3267(6) 0.087(3) Uani d PDU 0.50 1 A 1
N N3A 0.7310(8) 0.5230(6) 0.4089(7) 0.077(4) Uani d PDU 0.50 1 A 1
O O2A 0.6590(8) 0.4707(6) 0.4282(7) 0.136(4) Uani d PDU 0.50 1 A 1
O O3A 0.8353(6) 0.5253(5) 0.4576(7) 0.0747(19) Uani d PDU 0.50 1 A 1
O O1B 0.7286(8) 0.5562(6) 0.3270(6) 0.096(3) Uani d PDU 0.50 1 A 2
O O3B 0.8112(7) 0.5128(8) 0.4831(6) 0.105(4) Uani d PDU 0.50 1 A 2
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'
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'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Mn1 N1 . 2_655 74.08(7)
N1 Mn1 N2 . . 163.74(5)
N1 Mn1 N2 2_655 . 108.71(5)
N1 Mn1 N2 . 2_655 108.71(5)
N1 Mn1 N2 2_655 2_655 163.74(5)
N2 Mn1 N2 . 2_655 73.31(8)
N1 Mn1 O1A . . 79.6(3)
N1 Mn1 O1A 2_655 . 119.80(18)
N2 Mn1 O1A . . 85.4(3)
N2 Mn1 O1A 2_655 . 76.24(18)
N1 Mn1 O1A . 2_655 119.80(18)
N1 Mn1 O1A 2_655 2_655 79.6(3)
N2 Mn1 O1A . 2_655 76.24(18)
N2 Mn1 O1A 2_655 2_655 85.4(3)
O1A Mn1 O1A . 2_655 157.2(4)
N1 Mn1 O2B . 2_655 75.28(17)
N1 Mn1 O2B 2_655 2_655 83.30(16)
N2 Mn1 O2B . 2_655 120.73(17)
N2 Mn1 O2B 2_655 2_655 82.05(17)
O1A Mn1 O2B . 2_655 139.2(3)
O1A Mn1 O2B 2_655 2_655 48.3(3)
N1 Mn1 O2B . . 83.30(16)
N1 Mn1 O2B 2_655 . 75.28(17)
N2 Mn1 O2B . . 82.04(17)
N2 Mn1 O2B 2_655 . 120.73(17)
O1A Mn1 O2B . . 48.3(3)
O1A Mn1 O2B 2_655 . 139.2(3)
O2B Mn1 O2B 2_655 . 153.1(3)
N3B O2B Mn1 . . 102.0(5)
O3B N3B O1B . . 126.1(7)
O3B N3B O2B . . 117.3(7)
O1B N3B O2B . . 115.6(6)
C1 N1 C5 . . 117.77(15)
C1 N1 Mn1 . . 127.53(12)
C5 N1 Mn1 . . 114.70(11)
N1 C1 C2 . . 123.67(18)
N1 C1 H1 . . 118.2
C2 C1 H1 . . 118.2
C7 N2 C11 . . 117.87(17)
C7 N2 Mn1 . . 126.68(14)
C11 N2 Mn1 . . 115.38(12)
C3 C2 C1 . . 118.91(19)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C2 C3 C4 . . 119.66(18)
C2 C3 H3 . . 120.2
C4 C3 H3 . . 120.2
C5 C4 C3 . . 117.76(17)
C5 C4 C6 . . 119.20(19)
C3 C4 C6 . . 123.00(18)
N1 C5 C4 . . 122.18(16)
N1 C5 C5 . 2_655 118.26(9)
C4 C5 C5 . 2_655 119.56(11)
C6 C6 C4 2_655 . 121.23(12)
C6 C6 H6 2_655 . 119.4
C4 C6 H6 . . 119.4
N2 C7 C8 . . 123.4(2)
N2 C7 H7 . . 118.3
C8 C7 H7 . . 118.3
C9 C8 C7 . . 119.1(2)
C9 C8 H8 . . 120.4
C7 C8 H8 . . 120.4
C8 C9 C10 . . 119.7(2)
C8 C9 H9 . . 120.1
C10 C9 H9 . . 120.1
C9 C10 C11 . . 117.4(2)
C9 C10 C12 . . 123.7(2)
C11 C10 C12 . . 118.9(2)
N2 C11 C10 . . 122.41(18)
N2 C11 C11 . 2_655 117.94(10)
C10 C11 C11 . 2_655 119.64(12)
C12 C12 C10 2_655 . 121.45(13)
C12 C12 H12 2_655 . 119.3
C10 C12 H12 . . 119.3
N3A O1A Mn1 . . 108.9(7)
O3A N3A O2A . . 122.9(9)
O3A N3A O1A . . 119.0(9)
O2A N3A O1A . . 117.0(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 N1 . 2.2636(14)
Mn1 N1 2_655 2.2636(14)
Mn1 N2 . 2.2711(15)
Mn1 N2 2_655 2.2712(15)
Mn1 O1A . 2.318(8)
Mn1 O1A 2_655 2.318(8)
Mn1 O2B 2_655 2.401(7)
Mn1 O2B . 2.401(7)
O2B N3B . 1.255(6)
N3B O3B . 1.204(7)
N3B O1B . 1.225(6)
N1 C1 . 1.324(2)
N1 C5 . 1.358(2)
C1 C2 . 1.388(3)
C1 H1 . 0.9300
N2 C7 . 1.321(2)
N2 C11 . 1.355(2)
C2 C3 . 1.357(3)
C2 H2 . 0.9300
C3 C4 . 1.402(3)
C3 H3 . 0.9300
C4 C5 . 1.401(2)
C4 C6 . 1.430(3)
C5 C5 2_655 1.441(3)
C6 C6 2_655 1.340(5)
C6 H6 . 0.9300
C7 C8 . 1.389(3)
C7 H7 . 0.9300
C8 C9 . 1.356(4)
C8 H8 . 0.9300
C9 C10 . 1.399(3)
C9 H9 . 0.9300
C10 C11 . 1.405(2)
C10 C12 . 1.431(3)
C11 C11 2_655 1.441(4)
C12 C12 2_655 1.338(5)
C12 H12 . 0.9300
O1A N3A . 1.233(7)
N3A O3A . 1.216(7)
N3A O2A . 1.227(7)
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
C3 H3 O1A 4_645 0.93 2.40 3.232(9) 148.3
C3 H3 O1B 4_645 0.93 2.40 3.214(10) 145.8
C7 H7 O2A 5_666 0.93 2.29 3.101(8) 146.0
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Mn1 O2B N3B . . 72.3(5)
N1 Mn1 O2B N3B 2_655 . 147.6(5)
N2 Mn1 O2B N3B . . -100.6(5)
N2 Mn1 O2B N3B 2_655 . -35.5(5)
O1A Mn1 O2B N3B . . -9.7(5)
O1A Mn1 O2B N3B 2_655 . -158.6(5)
O2B Mn1 O2B N3B 2_655 . 109.4(5)
Mn1 O2B N3B O3B . . 175.4(8)
Mn1 O2B N3B O1B . . 5.9(9)
N1 Mn1 N1 C1 2_655 . 178.83(19)
N2 Mn1 N1 C1 . . -78.8(3)
N2 Mn1 N1 C1 2_655 . 15.61(17)
O1A Mn1 N1 C1 . . -55.9(2)
O1A Mn1 N1 C1 2_655 . 111.2(3)
O2B Mn1 N1 C1 2_655 . 91.7(2)
O2B Mn1 N1 C1 . . -104.6(2)
N1 Mn1 N1 C5 2_655 . 0.05(9)
N2 Mn1 N1 C5 . . 102.4(2)
N2 Mn1 N1 C5 2_655 . -163.17(12)
O1A Mn1 N1 C5 . . 125.4(2)
O1A Mn1 N1 C5 2_655 . -67.6(3)
O2B Mn1 N1 C5 2_655 . -87.1(2)
O2B Mn1 N1 C5 . . 76.6(2)
C5 N1 C1 C2 . . 0.8(3)
Mn1 N1 C1 C2 . . -177.93(15)
N1 Mn1 N2 C7 . . -82.9(3)
N1 Mn1 N2 C7 2_655 . 14.44(18)
N2 Mn1 N2 C7 2_655 . 177.5(2)
O1A Mn1 N2 C7 . . -105.5(2)
O1A Mn1 N2 C7 2_655 . 88.2(3)
O2B Mn1 N2 C7 2_655 . 107.8(2)
O2B Mn1 N2 C7 . . -57.0(2)
N1 Mn1 N2 C11 . . 100.2(2)
N1 Mn1 N2 C11 2_655 . -162.48(12)
N2 Mn1 N2 C11 2_655 . 0.58(9)
O1A Mn1 N2 C11 . . 77.6(2)
O1A Mn1 N2 C11 2_655 . -88.7(3)
O2B Mn1 N2 C11 2_655 . -69.2(2)
O2B Mn1 N2 C11 . . 126.1(2)
N1 C1 C2 C3 . . -2.0(3)
C1 C2 C3 C4 . . 1.0(3)
C2 C3 C4 C5 . . 0.9(3)
C2 C3 C4 C6 . . 178.8(2)
C1 N1 C5 C4 . . 1.2(3)
Mn1 N1 C5 C4 . . -179.84(14)
C1 N1 C5 C5 . 2_655 -179.05(19)
Mn1 N1 C5 C5 . 2_655 -0.1(3)
C3 C4 C5 N1 . . -2.1(3)
C6 C4 C5 N1 . . 179.9(2)
C3 C4 C5 C5 . 2_655 178.2(2)
C6 C4 C5 C5 . 2_655 0.2(3)
C5 C4 C6 C6 . 2_655 0.3(5)
C3 C4 C6 C6 . 2_655 -177.7(3)
C11 N2 C7 C8 . . 0.4(3)
Mn1 N2 C7 C8 . . -176.49(16)
N2 C7 C8 C9 . . -1.6(4)
C7 C8 C9 C10 . . 0.8(3)
C8 C9 C10 C11 . . 1.0(3)
C8 C9 C10 C12 . . -179.9(2)
C7 N2 C11 C10 . . 1.6(3)
Mn1 N2 C11 C10 . . 178.82(14)
C7 N2 C11 C11 . 2_655 -178.8(2)
Mn1 N2 C11 C11 . 2_655 -1.6(3)
C9 C10 C11 N2 . . -2.3(3)
C12 C10 C11 N2 . . 178.55(19)
C9 C10 C11 C11 . 2_655 178.2(2)
C12 C10 C11 C11 . 2_655 -1.0(3)
C9 C10 C12 C12 . 2_655 -178.8(3)
C11 C10 C12 C12 . 2_655 0.3(4)
N1 Mn1 O1A N3A . . -82.7(8)
N1 Mn1 O1A N3A 2_655 . -17.9(9)
N2 Mn1 O1A N3A . . 91.0(8)
N2 Mn1 O1A N3A 2_655 . 164.9(8)
O1A Mn1 O1A N3A 2_655 . 127.4(8)
O2B Mn1 O1A N3A 2_655 . -135.2(7)
O2B Mn1 O1A N3A . . 7.6(7)
Mn1 O1A N3A O3A . . 175.0(8)
Mn1 O1A N3A O2A . . 6.7(13)
