#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:22:22 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179243 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316331.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_4316331
loop_
_publ_author_name
'Jun Zhang'
'Yun-Shan Xue'
'Li-Li Liang'
'Shi-Bin Ren'
'Yi-Zhi Li'
'Hong-Bin Du'
'Xiao-Zeng You'
_publ_contact_author_address
;Coordination Chemistry Institute
State Key Laboratory of Coordination Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
China
;
_publ_contact_author_email       hbdu@nju.edu.cn
_publ_contact_author_fax         86-25-83314502
_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_phone       86-25-83686581
_publ_section_title
;
 Porous Coordination Polymers of Transition Metal Sulfides with PtS
 Topology Built on a Semirigid Tetrahedral Linker
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7685
_journal_page_last               7691
_journal_paper_doi               10.1021/ic100212q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C25 H26 Mn N4 O4 S2,  0.4(H4 O2),  1.2(H2 O)'
_chemical_formula_sum            'C25 H30 Mn N4 O6 S2'
_chemical_formula_weight         601.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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                   12.1750(7)
_cell_length_b                   12.1750(7)
_cell_length_c                   24.924(3)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.384
_cell_measurement_theta_min      2.338
_cell_volume                     3694.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18427
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.8970
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0540
_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)+(0.0915P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1747
_reflns_number_gt                1933
_reflns_number_total             3252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100212q_si_004_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3694.6(5)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4316331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0623(3) 0.1400(3) 0.15020(17) 0.0517(9) Uani 1 1 d . . .
H1 H 1.0771 0.0809 0.1277 0.062 Uiso 1 1 calc R . .
C2 C 0.9808(3) 0.1271(3) 0.18804(14) 0.0471(9) Uani 1 1 d . . .
H2 H 0.9425 0.0613 0.1910 0.057 Uiso 1 1 calc R . .
C3 C 0.9576(3) 0.2138(3) 0.22110(15) 0.0501(9) Uani 1 1 d . . .
C4 C 1.0183(3) 0.3086(3) 0.21622(16) 0.0487(9) Uani 1 1 d . . .
H4 H 1.0062 0.3686 0.2386 0.058 Uiso 1 1 calc R . .
C5 C 1.0976(3) 0.3110(3) 0.17694(15) 0.0457(9) Uani 1 1 d . . .
H5 H 1.1387 0.3751 0.1736 0.055 Uiso 1 1 calc R . .
C6 C 0.8461(3) 0.2882(3) 0.29154(14) 0.0433(8) Uani 1 1 d . . .
H6A H 0.8257 0.3525 0.2708 0.052 Uiso 1 1 calc R . .
H6B H 0.9080 0.3071 0.3142 0.052 Uiso 1 1 calc R . .
C7 C 0.7500 0.2500 0.32551(19) 0.0422(11) Uani 1 2 d S . .
C8 C 0.7091(3) 0.3448(3) 0.36062(15) 0.0450(8) Uani 1 1 d . . .
H8A H 0.6742 0.4004 0.3386 0.054 Uiso 1 1 calc R . .
H8B H 0.6557 0.3181 0.3864 0.054 Uiso 1 1 calc R . .
C11 C 0.7854(3) 0.4634(3) 0.42749(15) 0.0460(9) Uani 1 1 d . . .
C12 C 0.8746(3) 0.5143(3) 0.44882(16) 0.0522(10) Uani 1 1 d . . .
H12 H 0.9445 0.4994 0.4357 0.063 Uiso 1 1 calc R . .
C10 C 0.6849(3) 0.4952(3) 0.44533(16) 0.0517(9) Uani 1 1 d . . .
H10 H 0.6212 0.4646 0.4312 0.062 Uiso 1 1 calc R . .
C13 C 0.8602(3) 0.5881(3) 0.49009(17) 0.0528(10) Uani 1 1 d . . .
H13 H 0.9230 0.6189 0.5051 0.063 Uiso 1 1 calc R . .
C9 C 0.6800(3) 0.5757(3) 0.48574(16) 0.0523(10) Uani 1 1 d . . .
H9 H 0.6111 0.6007 0.4963 0.063 Uiso 1 1 calc R . .
Mn1 Mn 1.2500 0.2500 0.07616(3) 0.0396(3) Uani 1 2 d S . .
N1 N 1.1203(3) 0.2295(3) 0.14357(13) 0.0522(8) Uani 1 1 d . . .
N2 N 0.7671(2) 0.6181(3) 0.50964(14) 0.0526(8) Uani 1 1 d . . .
O1 O 0.8746(2) 0.1993(2) 0.25646(10) 0.0518(7) Uani 1 1 d . . .
O2 O 0.80226(18) 0.39067(19) 0.38800(10) 0.0453(6) Uani 1 1 d . . .
O3 O 0.7079(7) 0.8688(7) 0.1878(4) 0.060(2) Uani 0.30 1 d P . .
H3A H 0.7388 0.9143 0.1668 0.072 Uiso 0.30 1 d PR . .
H3C H 0.7145 0.8909 0.2200 0.072 Uiso 0.30 1 d PR . .
O4 O 0.1530(7) 0.5503(7) 0.8823(4) 0.057(2) Uani 0.30 1 d P . .
H4A H 0.1175 0.6054 0.8941 0.068 Uiso 0.30 1 d PR . .
H4B H 0.1106 0.4950 0.8806 0.068 Uiso 0.30 1 d PR . .
O5 O 0.2381(5) 0.6941(5) 0.9304(2) 0.0535(17) Uani 0.40 1 d P . .
H5B H 0.3076 0.6892 0.9277 0.064 Uiso 0.40 1 d PR . .
H5C H 0.2169 0.7553 0.9177 0.064 Uiso 0.40 1 d PR . .
S1 S 1.22321(8) 0.45373(7) 0.07666(4) 0.0509(3) Uani 1 1 d . . .
H1A H 1.2408 0.4820 0.1116 0.061 Uiso 1 1 d R . .
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'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 124.8(3) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
O1 C3 C2 116.5(3) . . ?
O1 C3 C4 124.6(3) . . ?
C2 C3 C4 118.9(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
N1 C5 C4 125.3(3) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
O1 C6 C7 107.2(2) . . ?
O1 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
O1 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C6 C7 C6 112.2(4) 2_655 . ?
C6 C7 C8 109.78(18) 2_655 2_655 ?
C6 C7 C8 107.41(19) . 2_655 ?
C6 C7 C8 107.41(19) 2_655 . ?
C6 C7 C8 109.78(18) . . ?
C8 C7 C8 110.3(4) 2_655 . ?
O2 C8 C7 107.9(2) . . ?
O2 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
O2 C11 C10 124.6(3) . . ?
O2 C11 C12 117.8(3) . . ?
C10 C11 C12 117.5(3) . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C11 C10 C9 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
N2 C13 C12 125.5(4) . . ?
N2 C13 H13 117.3 . . ?
C12 C13 H13 117.3 . . ?
N2 C9 C10 124.1(4) . . ?
N2 C9 H9 118.0 . . ?
C10 C9 H9 118.0 . . ?
N2 Mn1 N2 88.63(18) 4_564 3_744 ?
N2 Mn1 N1 178.68(11) 4_564 2_755 ?
N2 Mn1 N1 92.12(12) 3_744 2_755 ?
N2 Mn1 N1 92.12(12) 4_564 . ?
N2 Mn1 N1 178.68(11) 3_744 . ?
N1 Mn1 N1 87.14(17) 2_755 . ?
N2 Mn1 S1 90.26(8) 4_564 2_755 ?
N2 Mn1 S1 90.15(8) 3_744 2_755 ?
N1 Mn1 S1 90.82(8) 2_755 2_755 ?
N1 Mn1 S1 88.77(8) . 2_755 ?
N2 Mn1 S1 90.15(8) 4_564 . ?
N2 Mn1 S1 90.26(8) 3_744 . ?
N1 Mn1 S1 88.77(8) 2_755 . ?
N1 Mn1 S1 90.82(8) . . ?
S1 Mn1 S1 179.43(6) 2_755 . ?
C1 N1 C5 115.6(3) . . ?
C1 N1 Mn1 123.3(2) . . ?
C5 N1 Mn1 121.1(2) . . ?
C13 N2 C9 115.2(3) . . ?
C13 N2 Mn1 123.2(2) . 3_645 ?
C9 N2 Mn1 121.4(2) . 3_645 ?
C3 O1 C6 118.7(3) . . ?
C11 O2 C8 119.0(3) . . ?
H3A O3 H3C 109.5 . . ?
H4A O4 H4B 109.5 . . ?
O5 O5 H5B 82.0 2_565 . ?
O5 O5 H5C 37.4 2_565 . ?
H5B O5 H5C 109.5 . . ?
Mn1 S1 H1A 109.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.309(5) . ?
C1 C2 1.378(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.368(5) . ?
C2 H2 0.9300 . ?
C3 O1 1.353(4) . ?
C3 C4 1.376(5) . ?
C4 C5 1.376(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.324(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.434(4) . ?
C6 C7 1.517(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C6 1.517(4) 2_655 ?
C7 C8 1.532(4) 2_655 ?
C7 C8 1.532(4) . ?
C8 O2 1.437(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 O2 1.340(4) . ?
C11 C10 1.357(5) . ?
C11 C12 1.359(5) . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C10 C9 1.407(5) . ?
C10 H10 0.9300 . ?
C13 N2 1.286(4) . ?
C13 H13 0.9300 . ?
C9 N2 1.322(5) . ?
C9 H9 0.9300 . ?
Mn1 N2 2.317(3) 4_564 ?
Mn1 N2 2.317(3) 3_744 ?
Mn1 N1 2.319(3) 2_755 ?
Mn1 N1 2.319(3) . ?
Mn1 S1 2.5018(9) 2_755 ?
Mn1 S1 2.5018(9) . ?
N2 Mn1 2.317(3) 3_645 ?
O3 H3A 0.8500 . ?
O3 H3C 0.8500 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8500 . ?
O5 O5 1.392(13) 2_565 ?
O5 H5B 0.8500 . ?
O5 H5C 0.8501 . ?
S1 H1A 0.9599 . ?
