#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214739.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_2214739
loop_
_publ_author_name
'Kawasaki, Takeshi'
'Kitazawa, Takafumi'
_publ_section_title
;Double interpenetrated structure of
 poly[tetra-μ₂-cyanido-bis(μ₂-1,2-di-4-pyridylethane)manganese(II)disilver(I)]
;
_journal_coeditor_code           HK2295
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2215
_journal_page_last               m2216
_journal_paper_doi               10.1107/S1600536807034897
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag2 Mn (C N)4 (C12 H12 N2)2]'
_chemical_formula_moiety         'C28 H24 Ag2 Mn N8'
_chemical_formula_sum            'C28 H24 Ag2 Mn N8'
_chemical_formula_weight         743.23
_chemical_name_systematic
;
poly[tetra-μ₂-cyanido-bis(μ₂-1,2-di-4-
pyridylethane)manganese(II)disilver(I)]
;
_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_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                 91.550(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1784(11)
_cell_length_b                   13.2446(16)
_cell_length_c                   11.9536(14)
_cell_measurement_reflns_used    4339
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.30
_cell_volume                     1452.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10581
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_number         151
_exptl_absorpt_coefficient_mu    1.795
_exptl_absorpt_correction_T_max  0.8270
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0319P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2884
_reflns_number_total             3598
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2295.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214739
_cod_database_fobs_code          2214739
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Mn Mn1 0.5000 1.0000 0.0000 0.03002(11) Uani d S 1
Ag Ag1 0.241172(19) 1.336662(14) -0.134524(15) 0.04139(7) Uani d . 1
N N1 0.1379(2) 1.46406(16) -0.35068(17) 0.0432(5) Uani d . 1
N N2 0.4096(2) 1.15716(14) -0.00741(19) 0.0436(5) Uani d . 1
N N3 0.3127(2) 0.95122(16) 0.11267(16) 0.0408(4) Uani d . 1
N N4 -0.4954(2) 0.84446(18) 0.5562(2) 0.0578(6) Uani d . 1
C C1 0.1871(2) 1.42740(18) -0.2729(2) 0.0392(5) Uani d . 1
C C2 0.3545(2) 1.22646(18) -0.0448(2) 0.0393(5) Uani d . 1
C C3 0.3207(3) 0.8754(2) 0.1835(3) 0.0573(7) Uani d . 1
H H3 0.4106 0.8441 0.1948 0.069 Uiso calc R 1
C C4 0.2044(3) 0.8393(2) 0.2424(3) 0.0614(8) Uani d . 1
H H4 0.2169 0.7844 0.2902 0.074 Uiso calc R 1
C C5 0.0705(3) 0.8843(2) 0.2303(2) 0.0455(6) Uani d . 1
C C6 0.0629(3) 0.9656(2) 0.1596(3) 0.0628(8) Uani d . 1
H H6 -0.0246 1.0003 0.1497 0.075 Uiso calc R 1
C C7 0.1837(3) 0.9963(2) 0.1029(3) 0.0598(8) Uani d . 1
H H7 0.1745 1.0516 0.0553 0.072 Uiso calc R 1
C C8 -0.0620(3) 0.8473(2) 0.2895(2) 0.0510(7) Uani d . 1
H H8A -0.0505 0.7760 0.3059 0.061 Uiso calc R 1
H H8B -0.1469 0.8550 0.2401 0.061 Uiso calc R 1
C C9 -0.0876(2) 0.90353(18) 0.3971(2) 0.0415(5) Uani d . 1
H H9A -0.0852 0.9754 0.3817 0.050 Uiso calc R 1
H H9B -0.0078 0.8887 0.4494 0.050 Uiso calc R 1
C C10 -0.4551(3) 0.7921(3) 0.4693(3) 0.0711(10) Uani d . 1
H H10 -0.5174 0.7420 0.4420 0.085 Uiso calc R 1
C C11 -0.3253(3) 0.8073(3) 0.4160(3) 0.0696(10) Uani d . 1
H H11 -0.3032 0.7680 0.3543 0.084 Uiso calc R 1
C C12 -0.2292(2) 0.87926(19) 0.4528(2) 0.0414(5) Uani d . 1
C C13 -0.2709(3) 0.9332(3) 0.5439(3) 0.0755(11) Uani d . 1
H H13 -0.2104 0.9837 0.5730 0.091 Uiso calc R 1
C C14 -0.4017(4) 0.9134(3) 0.5928(3) 0.0834(12) Uani d . 1
H H14 -0.4257 0.9508 0.6556 0.100 Uiso calc R 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'
Mn Mn 0.3368 0.7283 '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'
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
C1 Ag1 C2 . . 156.57(9) yes
C2 Ag1 N4 . 2_455 106.49(8) yes
C1 Ag1 N4 . 2_455 94.36(8) yes
N1 C1 Ag1 . . 167.4(2) yes
N2 C2 Ag1 . . 170.2(2) yes
N3 C3 C4 . . 124.3(3) no
N3 C3 H3 . . 117.9 no
C4 C3 H3 . . 117.9 no
C5 C4 C3 . . 120.0(3) no
C5 C4 H4 . . 120.0 no
C3 C4 H4 . . 120.0 no
C4 C5 C6 . . 116.0(2) no
C4 C5 C8 . . 122.9(3) no
C6 C5 C8 . . 121.1(2) no
C5 C6 C7 . . 120.5(3) no
C5 C6 H6 . . 119.8 no
C7 C6 H6 . . 119.8 no
N3 C7 C6 . . 123.5(3) no
N3 C7 H7 . . 118.3 no
C6 C7 H7 . . 118.3 no
C5 C8 C9 . . 112.8(2) no
C5 C8 H8A . . 109.0 no
C9 C8 H8A . . 109.0 no
C5 C8 H8B . . 109.0 no
C9 C8 H8B . . 109.0 no
H8A C8 H8B . . 107.8 no
C8 C9 C12 . . 115.2(2) no
C8 C9 H9A . . 108.5 no
C12 C9 H9A . . 108.5 no
C8 C9 H9B . . 108.5 no
C12 C9 H9B . . 108.5 no
H9A C9 H9B . . 107.5 no
N4 C10 C11 . . 123.7(3) no
N4 C10 H10 . . 118.2 no
C11 C10 H10 . . 118.2 no
C12 C11 C10 . . 120.7(3) no
C12 C11 H11 . . 119.6 no
C10 C11 H11 . . 119.6 no
C11 C12 C13 . . 115.5(2) no
C11 C12 C9 . . 124.3(2) no
C13 C12 C9 . . 120.2(2) no
C12 C13 C14 . . 120.4(3) no
C12 C13 H13 . . 119.8 no
C14 C13 H13 . . 119.8 no
N4 C14 C13 . . 124.0(3) no
N4 C14 H14 . . 118.0 no
C13 C14 H14 . . 118.0 no
N1 Mn1 N1 4_686 2_544 180.0 no
N1 Mn1 N2 4_686 3_675 87.98(8) no
N1 Mn1 N2 2_544 3_675 92.02(8) no
N1 Mn1 N2 4_686 . 92.02(8) yes
N1 Mn1 N2 2_544 . 87.98(8) no
N2 Mn1 N2 3_675 . 180.0 no
N1 Mn1 N3 4_686 . 90.47(7) yes
N1 Mn1 N3 2_544 . 89.53(7) no
N2 Mn1 N3 3_675 . 89.88(8) no
N2 Mn1 N3 . . 90.12(8) yes
N1 Mn1 N3 4_686 3_675 89.53(7) no
N1 Mn1 N3 2_544 3_675 90.47(7) no
N2 Mn1 N3 3_675 3_675 90.12(8) no
N2 Mn1 N3 . 3_675 89.88(8) no
N3 Mn1 N3 . 3_675 180.00(10) no
C1 N1 Mn1 . 2_554 164.15(19) yes
C2 N2 Mn1 . . 158.1(2) yes
C3 N3 C7 . . 115.7(2) no
C3 N3 Mn1 . . 124.14(16) no
C7 N3 Mn1 . . 119.99(17) no
C10 N4 C14 . . 115.7(2) no
C10 N4 Ag1 . 2_445 124.01(19) no
C14 N4 Ag1 . 2_445 119.78(19) 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
Ag1 C1 . 2.093(2) yes
Ag1 C2 . 2.074(2) yes
Ag1 N4 2_455 2.468(2) yes
C1 N1 . 1.132(3) no
C2 N2 . 1.134(3) no
C3 N3 . 1.314(3) no
C3 C4 . 1.380(4) no
C3 H3 . 0.9300 no
C4 C5 . 1.370(4) no
C4 H4 . 0.9300 no
C5 C6 . 1.370(4) no
C5 C8 . 1.505(3) no
C6 C7 . 1.376(4) no
C6 H6 . 0.9300 no
C7 N3 . 1.329(3) no
C7 H7 . 0.9300 no
C8 C9 . 1.510(3) no
C8 H8A . 0.9700 no
C8 H8B . 0.9700 no
C9 C12 . 1.511(3) no
C9 H9A . 0.9700 no
C9 H9B . 0.9700 no
C10 N4 . 1.310(4) no
C10 C11 . 1.380(4) no
C10 H10 . 0.9300 no
C11 C12 . 1.364(4) no
C11 H11 . 0.9300 no
C12 C13 . 1.366(4) no
C13 C14 . 1.375(4) no
C13 H13 . 0.9300 no
C14 N4 . 1.321(4) no
C14 H14 . 0.9300 no
Mn1 N1 4_686 2.212(2) no
Mn1 N1 2_544 2.212(2) yes
Mn1 N2 3_675 2.2417(19) no
Mn1 N2 . 2.2418(19) yes
Mn1 N3 . 2.3049(18) yes
Mn1 N3 3_675 2.3049(18) no
N1 Mn1 2_554 2.212(2) no
N4 Ag1 2_445 2.468(2) no
