#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:13:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179367 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/64/4326404.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_4326404
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         '[Mn(phen)2(\m4-Sn2Se6)]n'
_chemical_formula_sum            'C24 H16 Mn2 N4 Se6 Sn2'
_chemical_formula_weight         1181.43
_chemical_name_common            '[Mn(phen)2(μ4-Sn2Se6)]n'
_chemical_name_systematic        '[Mn(phen)2(μ4-Sn2Se6)]n'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.243(14)
_cell_angle_beta                 112.53(3)
_cell_angle_gamma                95.75(2)
_cell_formula_units_Z            1
_cell_length_a                   9.721(4)
_cell_length_b                   10.257(4)
_cell_length_c                   10.346(5)
_cell_measurement_reflns_used    1617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4140
_cell_measurement_theta_min      2.4024
_cell_volume                     787.6(7)
_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 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini 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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6609
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    9.305
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_description       chip
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2544
_reflns_number_total             2934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201413h_si_002_4.cif
_cod_data_source_block           compound_3
_cod_original_cell_volume        787.6(6)
_cod_database_code               4326404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.18188(2) 0.47847(2) 0.54095(2) 0.03020(6) Uani 1 1 d .
Se1 Se 0.08954(4) 0.71048(4) 0.57226(5) 0.04746(11) Uani 1 1 d .
Se2 Se 0.27111(3) 0.36551(4) 0.32555(3) 0.03118(9) Uani 1 1 d .
Se3 Se 0.40236(4) 0.51597(4) 0.79131(4) 0.03962(10) Uani 1 1 d .
Mn1 Mn 0.51821(5) 0.38884(5) 0.58936(5) 0.02795(12) Uani 1 1 d .
N1 N 0.6864(3) 0.3295(3) 0.7544(3) 0.0302(7) Uani 1 1 d .
N2 N 0.5339(3) 0.1610(3) 0.4139(3) 0.0314(7) Uani 1 1 d .
C1 C 0.7607(4) 0.4125(4) 0.9218(4) 0.0407(9) Uani 1 1 d .
H1A H 0.7347 0.4993 0.9784 0.049 Uiso 1 1 calc R
C2 C 0.8756(4) 0.3760(4) 1.0171(4) 0.0501(11) Uani 1 1 d .
H2A H 0.9246 0.4372 1.1341 0.060 Uiso 1 1 calc R
C3 C 0.9146(4) 0.2487(4) 0.9351(4) 0.0512(11) Uani 1 1 d .
H3A H 0.9909 0.2224 0.9962 0.061 Uiso 1 1 calc R
C4 C 0.8390(4) 0.1571(4) 0.7577(4) 0.0410(9) Uani 1 1 d .
C5 C 0.8745(4) 0.0233(4) 0.6632(5) 0.0560(12) Uani 1 1 d .
H5A H 0.9517 -0.0059 0.7193 0.067 Uiso 1 1 calc R
C6 C 0.7970(4) -0.0610(4) 0.4937(4) 0.0487(10) Uani 1 1 d .
H6A H 0.8222 -0.1476 0.4350 0.058 Uiso 1 1 calc R
C7 C 0.6782(4) -0.0218(4) 0.4014(4) 0.0366(9) Uani 1 1 d .
C8 C 0.5923(4) -0.1069(4) 0.2255(4) 0.0425(10) Uani 1 1 d .
H8A H 0.6101 -0.1971 0.1614 0.051 Uiso 1 1 calc R
C9 C 0.4844(4) -0.0592(4) 0.1484(4) 0.0485(11) Uani 1 1 d .
H9A H 0.4281 -0.1156 0.0314 0.058 Uiso 1 1 calc R
C10 C 0.4572(4) 0.0767(4) 0.2459(4) 0.0414(10) Uani 1 1 d .
H10A H 0.3829 0.1091 0.1912 0.050 Uiso 1 1 calc R
C11 C 0.6415(3) 0.1120(3) 0.4920(3) 0.0277(7) Uani 1 1 d .
C12 C 0.7256(3) 0.2020(3) 0.6730(3) 0.0305(8) Uani 1 1 d .
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'
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
Se3 Sn1 Se2 102.58(4) . .
Se3 Sn1 Se1 118.46(3) . .
Se2 Sn1 Se1 115.52(2) . .
Se3 Sn1 Se1 115.79(4) . 2_566
Se2 Sn1 Se1 109.28(4) . 2_566
Se1 Sn1 Se1 95.52(4) . 2_566
Sn1 Se1 Sn1 84.48(4) . 2_566
Sn1 Se2 Mn1 103.34(3) . 2_666
Sn1 Se2 Mn1 80.59(4) . .
Mn1 Se2 Mn1 82.26(4) 2_666 .
Sn1 Se3 Mn1 83.90(4) . .
N1 Mn1 N2 74.22(10) . .
N1 Mn1 Se2 96.33(8) . 2_666
N2 Mn1 Se2 112.27(8) . 2_666
N1 Mn1 Se3 93.66(8) . .
N2 Mn1 Se3 144.20(8) . .
Se2 Mn1 Se3 102.34(3) 2_666 .
N1 Mn1 Se2 162.86(6) . .
N2 Mn1 Se2 91.36(8) . .
Se2 Mn1 Se2 97.74(4) 2_666 .
Se3 Mn1 Se2 92.85(5) . .
C1 N1 C12 117.6(3) . .
C1 N1 Mn1 126.7(2) . .
C12 N1 Mn1 115.40(19) . .
C10 N2 C11 118.1(3) . .
C10 N2 Mn1 127.3(2) . .
C11 N2 Mn1 114.44(17) . .
N1 C1 C2 123.5(3) . .
N1 C1 H1A 118.3 . .
C2 C1 H1A 118.3 . .
C3 C2 C1 118.7(3) . .
C3 C2 H2A 120.7 . .
C1 C2 H2A 120.7 . .
C2 C3 C4 119.9(4) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C12 C4 C3 117.5(3) . .
C12 C4 C5 119.4(3) . .
C3 C4 C5 123.1(4) . .
C6 C5 C4 120.6(4) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C7 122.1(3) . .
C5 C6 H6A 118.9 . .
C7 C6 H6A 118.9 . .
C8 C7 C6 124.4(3) . .
C8 C7 C11 117.0(3) . .
C6 C7 C11 118.6(3) . .
C9 C8 C7 120.5(3) . .
C9 C8 H8A 119.8 . .
C7 C8 H8A 119.8 . .
C8 C9 C10 119.5(3) . .
C8 C9 H9A 120.2 . .
C10 C9 H9A 120.2 . .
N2 C10 C9 122.5(3) . .
N2 C10 H10A 118.7 . .
C9 C10 H10A 118.7 . .
N2 C11 C7 122.4(3) . .
N2 C11 C12 118.7(3) . .
C7 C11 C12 118.9(3) . .
N1 C12 C4 122.9(3) . .
N1 C12 C11 116.7(3) . .
C4 C12 C11 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Se3 2.4676(15) .
Sn1 Se2 2.5100(11) .
Sn1 Se1 2.5486(11) .
Sn1 Se1 2.5588(14) 2_566
Se1 Sn1 2.5588(14) 2_566
Se2 Mn1 2.6080(14) 2_666
Se2 Mn1 2.7422(16) .
Se3 Mn1 2.6179(12) .
Mn1 N1 2.236(3) .
Mn1 N2 2.247(3) .
Mn1 Se2 2.6080(14) 2_666
N1 C1 1.330(4) .
N1 C12 1.367(4) .
N2 C10 1.334(4) .
N2 C11 1.357(4) .
C1 C2 1.396(5) .
C1 H1A 0.9300 .
C2 C3 1.366(5) .
C2 H2A 0.9300 .
C3 C4 1.410(5) .
C3 H3A 0.9300 .
C4 C12 1.392(5) .
C4 C5 1.429(5) .
C5 C6 1.347(5) .
C5 H5A 0.9300 .
C6 C7 1.421(5) .
C6 H6A 0.9300 .
C7 C8 1.399(4) .
C7 C11 1.423(5) .
C8 C9 1.345(5) .
C8 H8A 0.9300 .
C9 C10 1.406(5) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.438(4) .
