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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/64/4326405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326405
loop_
_publ_author_name
'Guang-Ning Liu'
'Guo-Cong Guo'
'Ming-Jian Zhang'
'Jin-Shuang Guo'
'Hui-Yi Zeng'
'Jin-Shun Huang'
_publ_contact_author_address
; 
State Key Laboratory of Structural Chemistry 
Fujian Institute of Research on the Structure of Matter, 
Chinese Academy of Sciences 
Fuzhou, Fujian 350002 
P. R. China
;
_publ_contact_author_email       gcguo@fjirsm.ac.cn
_publ_contact_author_name        'Prof. Guo-Cong Guo'
_publ_section_title
;
 Different Effects of a Cotemplate and
 [(Transition-Metal)(1,10-Phenanthroline)m]2+ (m= 1-3) Complex Cations on
 the Self-assembly of a Series of Hybrid Selenidostannates Showing
 Combined Optical Properties of Organic and Inorganic Components
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9660
_journal_page_last               9669
_journal_paper_doi               10.1021/ic201413h
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C24 H16 Mn N4 Se5 Sn2'
_chemical_formula_sum            'C24 H16 Mn N4 Se5 Sn2'
_chemical_formula_weight         1047.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.911(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.639(4)
_cell_length_b                   12.961(3)
_cell_length_c                   14.088(4)
_cell_measurement_reflns_used    3285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.2228
_cell_volume                     2684.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2002)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2002)'
_computing_publication_material  'Siemens SHELXTLTM 5'
_computing_structure_refinement  'Siemens SHELXTLTM 5'
_computing_structure_solution    'Siemens SHELXTLTM 5'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9860
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    9.111
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.592
_exptl_crystal_description       Chip
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.287
_refine_diff_density_min         -2.944
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0393
_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)+(0.0078P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                1926
_reflns_number_total             2482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201413h_si_002_5.cif
_cod_data_source_block           compound_4
_cod_database_code               4326405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sn1 Sn 0.469871(10) 0.035668(16) 0.599323(12) 0.01247(5) Uani 1 1 d .
Se1 Se 0.377277(16) 0.18140(2) 0.60321(2) 0.01708(8) Uani 1 1 d .
Se3 Se 0.609850(15) 0.07234(2) 0.573564(19) 0.01549(7) Uani 1 1 d .
Se2 Se 0.5000 -0.09456(3) 0.7500 0.01523(11) Uani 1 2 d S
Mn1 Mn 0.5000 0.30814(5) 0.7500 0.01419(16) Uani 1 2 d S
N1 N 0.40222(12) 0.36045(19) 0.81176(14) 0.0148(6) Uani 1 1 d .
N2 N 0.56461(12) 0.4531(2) 0.86363(15) 0.0163(7) Uani 1 1 d .
C11 C 0.32155(16) 0.3145(2) 0.78555(19) 0.0183(8) Uani 1 1 d .
H11A H 0.3129 0.2470 0.7603 0.022 Uiso 1 1 calc R
C12 C 0.25152(15) 0.3627(3) 0.79445(18) 0.0200(8) Uani 1 1 d .
H12A H 0.1980 0.3275 0.7783 0.024 Uiso 1 1 calc R
C13 C 0.26254(16) 0.4651(3) 0.82803(19) 0.0214(8) Uani 1 1 d .
H13A H 0.2155 0.4996 0.8325 0.026 Uiso 1 1 calc R
C14 C 0.34411(15) 0.5157(2) 0.85481(17) 0.0144(8) Uani 1 1 d .
C15 C 0.35958(16) 0.6217(2) 0.88832(18) 0.0187(8) Uani 1 1 d .
H15A H 0.3144 0.6574 0.8957 0.022 Uiso 1 1 calc R
C16 C 0.43825(17) 0.6716(3) 0.90962(19) 0.0205(8) Uani 1 1 d .
H16A H 0.4458 0.7407 0.9297 0.025 Uiso 1 1 calc R
C17 C 0.51017(16) 0.6162(2) 0.90069(18) 0.0171(8) Uani 1 1 d .
C18 C 0.59434(17) 0.6638(2) 0.92292(18) 0.0196(8) Uani 1 1 d .
H18A H 0.6041 0.7336 0.9395 0.024 Uiso 1 1 calc R
C19 C 0.66140(16) 0.6027(2) 0.91908(19) 0.0199(8) Uani 1 1 d .
H19A H 0.7180 0.6308 0.9362 0.024 Uiso 1 1 calc R
C20 C 0.64389(15) 0.5010(2) 0.88994(18) 0.0172(8) Uani 1 1 d .
H20A H 0.6903 0.4624 0.8883 0.021 Uiso 1 1 calc R
C21 C 0.49846(15) 0.5102(2) 0.87190(18) 0.0127(7) Uani 1 1 d .
C22 C 0.41308(15) 0.4591(2) 0.84611(17) 0.0126(7) Uani 1 1 d U
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'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Sn1 Se3 118.807(18) . .
Se1 Sn1 Se2 111.631(18) . .
Se3 Sn1 Se2 113.553(15) . .
Se1 Sn1 Se3 112.880(17) . 5_656
Se3 Sn1 Se3 93.829(19) . 5_656
Se2 Sn1 Se3 103.84(2) . 5_656
Sn1 Se1 Mn1 103.25(2) . .
Sn1 Se3 Sn1 86.171(19) . 5_656
Sn1 Se2 Sn1 97.93(3) 2_656 .
N1 Mn1 N1 145.37(13) 2_656 .
N1 Mn1 N2 80.97(8) 2_656 .
N1 Mn1 N2 71.69(8) . .
N1 Mn1 N2 71.69(8) 2_656 2_656
N1 Mn1 N2 80.97(8) . 2_656
N2 Mn1 N2 75.36(10) . 2_656
N1 Mn1 Se1 108.06(5) 2_656 .
N1 Mn1 Se1 93.13(5) . .
N2 Mn1 Se1 161.02(5) . .
N2 Mn1 Se1 91.37(5) 2_656 .
N1 Mn1 Se1 93.13(5) 2_656 2_656
N1 Mn1 Se1 108.06(5) . 2_656
N2 Mn1 Se1 91.37(5) . 2_656
N2 Mn1 Se1 161.02(5) 2_656 2_656
Se1 Mn1 Se1 104.45(3) . 2_656
C22 N1 C11 117.7(2) . .
C22 N1 Mn1 114.80(18) . .
C11 N1 Mn1 124.03(19) . .
C20 N2 C21 116.7(2) . .
C20 N2 Mn1 128.9(2) . .
C21 N2 Mn1 110.80(14) . .
N1 C11 C12 123.3(3) . .
N1 C11 H11A 118.4 . .
C12 C11 H11A 118.4 . .
C11 C12 C13 118.7(3) . .
C11 C12 H12A 120.6 . .
C13 C12 H12A 120.6 . .
C14 C13 C12 119.9(3) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C22 117.4(3) . .
C13 C14 C15 122.8(3) . .
C22 C14 C15 119.8(2) . .
C16 C15 C14 122.2(3) . .
C16 C15 H15A 118.9 . .
C14 C15 H15A 118.9 . .
C15 C16 C17 119.5(3) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C21 C17 C18 118.1(3) . .
C21 C17 C16 119.7(3) . .
C18 C17 C16 122.2(3) . .
C19 C18 C17 118.0(3) . .
C19 C18 H18A 121.0 . .
C17 C18 H18A 121.0 . .
C20 C19 C18 119.8(3) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
N2 C20 C19 124.8(3) . .
N2 C20 H20A 117.6 . .
C19 C20 H20A 117.6 . .
N2 C21 C17 122.4(2) . .
N2 C21 C22 117.5(2) . .
C17 C21 C22 120.0(2) . .
N1 C22 C14 123.0(2) . .
N1 C22 C21 118.3(2) . .
C14 C22 C21 118.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se1 2.4542(5) .
Sn1 Se3 2.5639(7) .
Sn1 Se2 2.5710(6) .
Sn1 Se3 2.5742(7) 5_656
Se1 Mn1 2.6817(7) .
Se3 Sn1 2.5743(7) 5_656
Se2 Sn1 2.5710(6) 2_656
Mn1 N1 2.278(2) 2_656
Mn1 N1 2.278(2) .
Mn1 N2 2.375(2) .
Mn1 N2 2.375(2) 2_656
Mn1 Se1 2.6817(7) 2_656
N1 C22 1.349(4) .
N1 C11 1.352(3) .
N2 C20 1.344(3) .
N2 C21 1.376(4) .
C11 C12 1.379(4) .
C11 H11A 0.9300 .
C12 C13 1.392(5) .
C12 H12A 0.9300 .
C13 C14 1.391(4) .
C13 H13A 0.9300 .
C14 C22 1.415(4) .
C14 C15 1.436(4) .
C15 C16 1.362(4) .
C15 H15A 0.9300 .
C16 C17 1.451(4) .
C16 H16A 0.9300 .
C17 C21 1.419(4) .
C17 C18 1.425(4) .
C18 C19 1.390(4) .
C18 H18A 0.9300 .
C19 C20 1.370(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.451(4) .
