#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:43:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301803 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/83/2208336.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_2208336
loop_
_publ_author_name
'Li, Zhan-Xian'
'Yu, Ming-Ming'
'Ni, Zhong-Hai'
'Kou, Hui-Zhong'
'Fu, Wen-Fu'
_publ_section_title
;
 Dicyanatobis(1,10-phenanthroline)manganese(II)
;
_journal_coeditor_code           HG2002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m486
_journal_page_last               m487
_journal_paper_doi               10.1107/S1600536806004338
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (N C O)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C26 H16 Mn N6 O2'
_chemical_formula_sum            'C26 H16 Mn N6 O2'
_chemical_formula_weight         499.39
_chemical_name_systematic
;
dicyanatobis(1,10-phenanthroline)manganese(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.603(3)
_cell_length_b                   9.4010(19)
_cell_length_c                   16.749(3)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    292(3)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.50
_cell_volume                     2141.9(7)
_computing_cell_refinement       CrystalStructure
_computing_data_collection       'CrystalStructure (Rigaku/MSC, 2004)'
_computing_data_reduction        'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15679
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0318
_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)+(0.001P)²+2P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                2133
_reflns_number_total             2423
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2002.cif
_cod_data_source_block           I
_cod_database_code               2208336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Mn Mn1 0.5000 0.70770(3) 0.2500 0.01337(9) Uani d S 1
O O1 0.33335(11) 0.98048(17) 0.41335(9) 0.0472(4) Uani d . 1
N N1 0.65783(9) 0.64620(13) 0.28206(8) 0.0161(3) Uani d . 1
N N2 0.49347(10) 0.52418(13) 0.34459(7) 0.0164(3) Uani d . 1
N N3 0.45348(10) 0.85256(14) 0.34053(9) 0.0209(3) Uani d . 1
C C1 0.73820(11) 0.70041(16) 0.24881(10) 0.0185(3) Uani d . 1
H H1A 0.7307 0.7723 0.2111 0.022 Uiso calc R 1
C C2 0.83368(11) 0.65505(18) 0.26747(10) 0.0226(3) Uani d . 1
H H2A 0.8878 0.6940 0.2415 0.027 Uiso calc R 1
C C3 0.84597(12) 0.55220(17) 0.32470(10) 0.0230(4) Uani d . 1
H H3A 0.9087 0.5220 0.3388 0.028 Uiso calc R 1
C C4 0.76947(13) 0.38467(18) 0.42182(10) 0.0245(4) Uani d . 1
H H4A 0.8311 0.3544 0.4389 0.029 Uiso calc R 1
C C5 0.68811(13) 0.32581(18) 0.45405(10) 0.0254(4) Uani d . 1
H H5A 0.6945 0.2560 0.4931 0.030 Uiso calc R 1
C C6 0.50504(14) 0.30822(18) 0.45912(10) 0.0276(4) Uani d . 1
H H6A 0.5081 0.2358 0.4968 0.033 Uiso calc R 1
C C7 0.41598(13) 0.35661(19) 0.43228(11) 0.0284(4) Uani d . 1
H H7A 0.3579 0.3174 0.4516 0.034 Uiso calc R 1
C C8 0.41322(12) 0.46580(17) 0.37537(10) 0.0213(3) Uani d . 1
H H8A 0.3523 0.4989 0.3584 0.026 Uiso calc R 1
C C9 0.66928(11) 0.54135(15) 0.33740(9) 0.0155(3) Uani d . 1
C C10 0.76274(11) 0.49288(17) 0.36182(9) 0.0188(3) Uani d . 1
C C11 0.58228(11) 0.47740(16) 0.37125(9) 0.0157(3) Uani d . 1
C C12 0.59183(12) 0.36942(17) 0.42895(10) 0.0206(3) Uani d . 1
C C13 0.39479(12) 0.91613(18) 0.37611(10) 0.0218(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'
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
_geom_angle_publ_flag
N3 Mn1 N3 . 3_655 100.70(8) ?
N3 Mn1 N1 . 3_655 92.85(5) ?
N3 Mn1 N1 3_655 3_655 105.83(5) ?
N3 Mn1 N1 . . 105.83(5) yes
N3 Mn1 N1 3_655 . 92.85(5) ?
N1 Mn1 N1 3_655 . 150.72(6) ?
N3 Mn1 N2 . 3_655 163.98(5) ?
N3 Mn1 N2 3_655 3_655 88.75(5) ?
N1 Mn1 N2 3_655 3_655 71.99(5) ?
N1 Mn1 N2 . 3_655 86.39(5) yes
N3 Mn1 N2 . . 88.75(5) ?
N3 Mn1 N2 3_655 . 163.98(5) ?
N1 Mn1 N2 3_655 . 86.39(5) ?
N1 Mn1 N2 . . 71.99(5) ?
N2 Mn1 N2 3_655 . 85.21(6) ?
C1 N1 C9 . . 117.96(13) ?
C1 N1 Mn1 . . 125.24(11) ?
C9 N1 Mn1 . . 116.75(10) ?
C8 N2 C11 . . 118.00(13) ?
C8 N2 Mn1 . . 126.77(11) ?
C11 N2 Mn1 . . 115.21(10) ?
C13 N3 Mn1 . . 153.71(13) ?
N1 C1 C2 . . 123.51(15) ?
N1 C1 H1A . . 118.2 ?
C2 C1 H1A . . 118.2 ?
C3 C2 C1 . . 118.87(15) ?
C3 C2 H2A . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C2 C3 C10 . . 119.35(15) ?
C2 C3 H3A . . 120.3 ?
C10 C3 H3A . . 120.3 ?
C5 C4 C10 . . 121.27(15) ?
C5 C4 H4A . . 119.4 ?
C10 C4 H4A . . 119.4 ?
C4 C5 C12 . . 120.92(16) ?
C4 C5 H5A . . 119.5 ?
C12 C5 H5A . . 119.5 ?
C7 C6 C12 . . 119.23(15) ?
C7 C6 H6A . . 120.4 ?
C12 C6 H6A . . 120.4 ?
C6 C7 C8 . . 119.35(16) ?
C6 C7 H7A . . 120.3 ?
C8 C7 H7A . . 120.3 ?
N2 C8 C7 . . 123.06(15) ?
N2 C8 H8A . . 118.5 ?
C7 C8 H8A . . 118.5 ?
N1 C9 C10 . . 122.28(14) ?
N1 C9 C11 . . 118.36(13) ?
C10 C9 C11 . . 119.36(14) ?
C3 C10 C9 . . 117.96(15) ?
C3 C10 C4 . . 122.68(15) ?
C9 C10 C4 . . 119.35(15) ?
N2 C11 C12 . . 122.70(14) ?
N2 C11 C9 . . 117.67(13) ?
C12 C11 C9 . . 119.63(14) ?
C6 C12 C11 . . 117.64(15) ?
C6 C12 C5 . . 122.93(15) ?
C11 C12 C5 . . 119.43(15) ?
N3 C13 O1 . . 179.2(2) 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
Mn1 N3 . 2.1340(14) yes
Mn1 N3 3_655 2.1340(14) ?
Mn1 N1 3_655 2.2874(13) ?
Mn1 N1 . 2.2874(13) yes
Mn1 N2 3_655 2.3440(13) ?
Mn1 N2 . 2.3440(13) yes
O1 C13 . 1.206(2) yes
N1 C1 . 1.329(2) ?
N1 C9 . 1.362(2) ?
N2 C8 . 1.326(2) ?
N2 C11 . 1.3610(19) ?
N3 C13 . 1.162(2) yes
C1 C2 . 1.402(2) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.372(2) ?
C2 H2A . 0.9300 ?
C3 C10 . 1.407(2) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.350(3) ?
C4 C10 . 1.433(2) ?
C4 H4A . 0.9300 ?
C5 C12 . 1.435(2) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.370(3) ?
C6 C12 . 1.407(2) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.401(2) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
C9 C10 . 1.411(2) ?
C9 C11 . 1.443(2) ?
C11 C12 . 1.408(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139069162
