#------------------------------------------------------------------------------
#$Date: 2019-12-25 21:43:49 +0200 (Wed, 25 Dec 2019) $
#$Revision: 245778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/13/2311305.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_2311305
loop_
_publ_author_name
'Theppitak, Chatphorn'
'Chainok, Kittipong'
_publ_section_title
;
 Crystal structure of poly[(2,2'-bi-pyridine-κ(2)
 N,N')tetra-μ2-cyanido-κ(4) C:N;κ(4) N:C-manganese(II)disilver(I)].
;
_journal_coeditor_code           VN2098
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              m179
_journal_page_last               80
_journal_paper_doi               10.1107/S205698901501676X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag2 Mn (C N)4 (C10 H8 N2)]'
_chemical_formula_moiety         'C14 H8 Ag2 Mn N6'
_chemical_formula_sum            'C14 H8 Ag2 Mn N6'
_chemical_formula_weight         530.94
_chemical_name_systematic
Poly[(2,2'-bipyridine-κ²N,N')tetra-μ₂-cyanido-κ⁴C:N;κ⁴N:C-manganese(II)disilver(I)]
_space_group_crystal_system      trigonal
_space_group_IT_number           151
_space_group_name_Hall           'P 31 2 (0 0 4)'
_space_group_name_H-M_alt        'P 31 1 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.7215(3)
_cell_length_b                   8.7215(3)
_cell_length_c                   20.9874(9)
_cell_measurement_reflns_used    720
_cell_measurement_temperature    296
_cell_measurement_theta_max      26.343
_cell_measurement_theta_min      3.323
_cell_volume                     1382.52(9)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010) and enCIFer (Allen et al.,  2004)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25845
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.343
_diffrn_reflns_theta_min         3.323
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.783
_exptl_absorpt_correction_T_max  0.542
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker,2014)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       block
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details
;
Flack x determined using 824 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   0.037(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0231P)²+0.1949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1856
_reflns_number_total             1874
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            vn2098sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1382.52(13)
_cod_original_sg_symbol_Hall     'P 31 2c (0 0 1)'
_cod_database_code               2311305
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-y, -x, -z+2/3'
'-x+y, y, -z+1/3'
'x, x-y, -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_occupancy
Ag Ag1 0.46725(4) 0.05832(4) 0.84789(2) 0.07435(11) Uani d 1
Mn Mn1 0.89941(6) -0.05030(3) 1.0000 0.03424(11) Uani d 1
N N2 0.2249(4) 0.0953(4) 0.74313(13) 0.0600(6) Uani d 1
N N3 1.1424(3) 0.1907(3) 0.96099(11) 0.0511(5) Uani d 1
N N1 0.7178(3) -0.0053(4) 0.94131(11) 0.0547(6) Uani d 1
C C7 1.3017(3) 0.2186(3) 0.97859(12) 0.0438(5) Uani d 1
C C4 1.2821(5) 0.4635(6) 0.9044(3) 0.0981(17) Uani d 1
H H4 1.2710 0.5468 0.8803 0.118 Uiso calc 1
C C2 0.3101(5) 0.0826(5) 0.78142(16) 0.0638(8) Uani d 1
C C1 0.6284(4) 0.0198(5) 0.90861(14) 0.0612(7) Uani d 1
C C6 1.4560(4) 0.3673(4) 0.95830(15) 0.0599(7) Uani d 1
H H6 1.5658 0.3828 0.9698 0.072 Uiso calc 1
C C3 1.1344(5) 0.3099(6) 0.9239(2) 0.0848(13) Uani d 1
H H3 1.0238 0.2887 0.9106 0.102 Uiso calc 1
C C5 1.4453(4) 0.4911(5) 0.92118(18) 0.0807(11) Uani d 1
H H5 1.5474 0.5920 0.9077 0.097 Uiso calc 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'
Ag Ag -0.8971 1.1015 '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'
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
C2 Ag1 C1 . . 174.70(14)
N2 Mn1 N2 4_656 2_655 177.94(15)
N2 Mn1 N3 2_655 . 85.78(10)
N2 Mn1 N3 2_655 6_547 92.55(10)
N2 Mn1 N3 4_656 6_547 85.78(10)
N2 Mn1 N3 4_656 . 92.55(10)
N3 Mn1 N3 6_547 . 71.65(12)
N1 Mn1 N2 6_547 4_656 92.34(11)
N1 Mn1 N2 . 4_656 88.95(10)
N1 Mn1 N2 . 2_655 92.34(10)
N1 Mn1 N2 6_547 2_655 88.94(10)
N1 Mn1 N3 . . 93.18(10)
N1 Mn1 N3 6_547 . 163.66(9)
N1 Mn1 N3 6_547 6_547 93.18(10)
N1 Mn1 N3 . 6_547 163.66(9)
N1 Mn1 N1 6_547 . 102.49(15)
C2 N2 Mn1 . 3_664 176.1(3)
C7 N3 Mn1 . . 118.32(18)
C3 N3 Mn1 . . 123.2(2)
C3 N3 C7 . . 118.4(2)
C1 N1 Mn1 . . 177.0(3)
N3 C7 C7 . 6_547 115.84(15)
N3 C7 C6 . . 121.3(3)
C6 C7 C7 . 6_547 122.90(17)
C3 C4 H4 . . 120.6
C5 C4 H4 . . 120.6
C5 C4 C3 . . 118.7(4)
N2 C2 Ag1 . . 178.2(3)
N1 C1 Ag1 . . 178.1(3)
C7 C6 H6 . . 120.2
C5 C6 C7 . . 119.6(3)
C5 C6 H6 . . 120.2
N3 C3 C4 . . 123.1(3)
N3 C3 H3 . . 118.5
C4 C3 H3 . . 118.5
C4 C5 C6 . . 118.9(3)
C4 C5 H5 . . 120.6
C6 C5 H5 . . 120.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 C2 . 2.039(3)
Ag1 C1 . 2.046(3)
Mn1 N2 4_656 2.229(3)
Mn1 N2 2_655 2.229(3)
Mn1 N3 6_547 2.264(2)
Mn1 N3 . 2.264(2)
Mn1 N1 6_547 2.192(2)
Mn1 N1 . 2.192(2)
N2 Mn1 3_664 2.229(3)
N2 C2 . 1.137(4)
N3 C7 . 1.337(3)
N3 C3 . 1.328(4)
N1 C1 . 1.139(4)
C7 C7 6_547 1.485(5)
C7 C6 . 1.388(4)
C4 H4 . 0.9300
C4 C3 . 1.377(5)
C4 C5 . 1.365(6)
C6 H6 . 0.9300
C6 C5 . 1.372(5)
C3 H3 . 0.9300
C5 H5 . 0.9300
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
Mn1 N3 C7 C7 . 6_547 1.5(4)
Mn1 N3 C7 C6 . . -177.6(2)
Mn1 N3 C3 C4 . . 174.7(5)
N3 C7 C6 C5 . . 2.2(5)
C7 N3 C3 C4 . . -2.0(7)
C7 C7 C6 C5 6_547 . -176.9(4)
C7 C6 C5 C4 . . -0.8(7)
C3 N3 C7 C7 . 6_547 178.4(4)
C3 N3 C7 C6 . . -0.7(5)
C3 C4 C5 C6 . . -1.8(9)
C5 C4 C3 N3 . . 3.3(10)
