#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:26:59 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179579 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/44/4504450.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_4504450
loop_
_publ_author_name
'Fu, Ming-Lai'
'Guo, Guo-Cong'
'Liu, Xi'
'Zou, Jian-Ping'
'Xu, Gang'
'Huang, Jin-Shun'
_publ_section_title
;
 [Mn(2,2′-bipy)2S6]n: A Homochiral Hybrid of Manganese Polysulfido
 Compound with a One-Dimensional Mn-S6-Mn Helical Chain
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2387
_journal_paper_doi               10.1021/cg070637v
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration right-handed
_chemical_formula_sum            'C20 H16 Mn N4 S6'
_chemical_formula_weight         559.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                   8.7094(7)
_cell_length_b                   13.8869(13)
_cell_length_c                   19.5034(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2358.9(4)
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9485
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'¡®Sphere (Rigaku CrystalClear)¡¯'
_exptl_crystal_colour            'DARK RED'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0470
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2372
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070637v.cif
_cod_data_source_block           20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4504450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Mn1 Mn 0.0000 0.35622(3) 0.7500 0.03236(11) Uani 1 2 d S
S1 S 0.12344(8) 0.48764(5) 0.67692(3) 0.04706(17) Uani 1 1 d .
S2 S 0.16017(7) 0.42552(5) 0.58329(3) 0.05107(18) Uani 1 1 d .
S3 S -0.03072(7) 0.43271(4) 0.52398(3) 0.04135(16) Uani 1 1 d .
N11 N -0.2048(2) 0.32389(13) 0.68219(10) 0.0367(5) Uani 1 1 d .
N12 N 0.0645(2) 0.23125(14) 0.67814(11) 0.0395(5) Uani 1 1 d .
C11 C -0.3353(3) 0.37276(19) 0.68594(14) 0.0448(7) Uani 1 1 d .
H11A H -0.3435 0.4219 0.7181 0.054 Uiso 1 1 calc R
C12 C -0.4599(3) 0.3537(2) 0.64400(15) 0.0577(8) Uani 1 1 d .
H12A H -0.5500 0.3892 0.6479 0.069 Uiso 1 1 calc R
C13 C -0.4473(3) 0.2810(2) 0.59638(16) 0.0605(9) Uani 1 1 d .
H13A H -0.5296 0.2661 0.5679 0.073 Uiso 1 1 calc R
C14 C -0.3119(3) 0.2305(2) 0.59135(15) 0.0550(8) Uani 1 1 d .
H14A H -0.3014 0.1819 0.5589 0.066 Uiso 1 1 calc R
C15 C -0.1903(3) 0.25287(18) 0.63527(11) 0.0365(6) Uani 1 1 d .
C16 C -0.0421(3) 0.20139(17) 0.63308(12) 0.0380(6) Uani 1 1 d .
C17 C -0.0136(4) 0.12630(18) 0.58795(15) 0.0533(7) Uani 1 1 d .
H17A H -0.0886 0.1064 0.5571 0.064 Uiso 1 1 calc R
C18 C 0.1276(4) 0.0817(2) 0.58963(17) 0.0636(9) Uani 1 1 d .
H18A H 0.1479 0.0307 0.5601 0.076 Uiso 1 1 calc R
C19 C 0.2373(4) 0.11204(18) 0.63421(15) 0.0549(8) Uani 1 1 d .
H19A H 0.3340 0.0836 0.6350 0.066 Uiso 1 1 calc R
C20 C 0.2006(3) 0.1864(2) 0.67825(15) 0.0501(7) Uani 1 1 d .
H20A H 0.2744 0.2064 0.7097 0.060 Uiso 1 1 calc 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'
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
N11 Mn1 N11 157.14(10) 3_556 .
N11 Mn1 N12 71.76(7) 3_556 3_556
N11 Mn1 N12 90.80(7) . 3_556
N11 Mn1 N12 90.80(7) 3_556 .
N11 Mn1 N12 71.76(7) . .
N12 Mn1 N12 82.05(10) 3_556 .
N11 Mn1 S1 97.82(5) 3_556 .
N11 Mn1 S1 98.47(5) . .
N12 Mn1 S1 169.20(5) 3_556 .
N12 Mn1 S1 95.53(5) . .
N11 Mn1 S1 98.47(5) 3_556 3_556
N11 Mn1 S1 97.82(5) . 3_556
N12 Mn1 S1 95.53(5) 3_556 3_556
N12 Mn1 S1 169.20(5) . 3_556
S1 Mn1 S1 88.73(4) . 3_556
S2 S1 Mn1 105.24(4) . .
S3 S2 S1 111.12(4) . .
S2 S3 S3 107.42(3) . 4_566
C11 N11 C15 119.4(2) . .
C11 N11 Mn1 122.78(16) . .
C15 N11 Mn1 117.82(15) . .
C20 N12 C16 118.0(2) . .
C20 N12 Mn1 124.49(17) . .
C16 N12 Mn1 117.54(15) . .
N11 C11 C12 122.8(2) . .
N11 C11 H11A 118.6 . .
C12 C11 H11A 118.6 . .
C13 C12 C11 118.5(3) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C14 C13 C12 119.4(3) . .
C14 C13 H13A 120.3 . .
C12 C13 H13A 120.3 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
N11 C15 C14 120.4(2) . .
N11 C15 C16 117.03(19) . .
C14 C15 C16 122.5(2) . .
N12 C16 C17 121.6(2) . .
N12 C16 C15 115.8(2) . .
C17 C16 C15 122.6(2) . .
C18 C17 C16 118.9(3) . .
C18 C17 H17A 120.6 . .
C16 C17 H17A 120.6 . .
C19 C18 C17 120.3(3) . .
C19 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
C18 C19 C20 117.8(3) . .
C18 C19 H19A 121.1 . .
C20 C19 H19A 121.1 . .
N12 C20 C19 123.5(3) . .
N12 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N11 2.2652(19) 3_556
Mn1 N11 2.2652(19) .
Mn1 N12 2.300(2) 3_556
Mn1 N12 2.300(2) .
Mn1 S1 2.5530(8) .
Mn1 S1 2.5530(8) 3_556
S1 S2 2.0448(10) .
S2 S3 2.0279(9) .
S3 S3 2.0899(12) 4_566
N11 C11 1.326(3) .
N11 C15 1.351(3) .
N12 C20 1.339(3) .
N12 C16 1.344(3) .
C11 C12 1.384(4) .
C11 H11A 0.9300 .
C12 C13 1.376(4) .
C12 H12A 0.9300 .
C13 C14 1.375(4) .
C13 H13A 0.9300 .
C14 C15 1.397(3) .
C14 H14A 0.9300 .
C15 C16 1.476(3) .
C16 C17 1.387(4) .
C17 C18 1.377(4) .
C17 H17A 0.9300 .
C18 C19 1.359(4) .
C18 H18A 0.9300 .
C19 C20 1.380(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
