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###           Full Paper (Acta Crystallographica Section C)                ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_I
_audit_creation_method     SHELXTL
_chemical_name_systematic
;
Tetrathioureamercury(II) tetrathiocyanatomanganate(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H16 Hg N8 S4 2+ , C4 Mn N4 S4 2-'
_chemical_formula_sum     'C8 H16 Hg Mn N12 S8'
_chemical_formula_iupac     '[Hg (C H4 N2 S)4] [Mn (N C S)4]'
_chemical_formula_weight     792.32
_chemical_melting_point     ?
_symmetry_cell_setting     Tetragonal
_symmetry_space_group_name_H-M     I-4
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    'y, -x, -z'
    '-y, x, -z'
    'x+1/2, y+1/2, z+1/2'
    '-x+1/2, -y+1/2, z+1/2'
    'y+1/2, -x+1/2, -z+1/2'
    '-y+1/2, x+1/2, -z+1/2'
_cell_length_a     17.4297(8)
_cell_length_b     17.4297(8)
_cell_length_c     4.1754(3)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     1268.46(12)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     36
_cell_measurement_theta_min     4.69
_cell_measurement_theta_max     12.60
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'needle'
_exptl_crystal_colour     colourless
_exptl_crystal_size_max      .26
_exptl_crystal_size_mid      .22
_exptl_crystal_size_min      .20
_exptl_crystal_density_diffrn     2.074
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     762
_exptl_absorpt_coefficient_mu     7.223
_exptl_absorpt_correction_type     \y-scan
_exptl_absorpt_process_details     'XSCANS (Siemens, 1996)'
_exptl_absorpt_correction_T_min      .181
_exptl_absorpt_correction_T_max      .236
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker P4'
_diffrn_measurement_method     ω/2θ
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1492
_diffrn_reflns_av_R_equivalents      .025
_diffrn_reflns_av_sigmaI/netI      .042
_diffrn_reflns_theta_min     2.34
_diffrn_reflns_theta_max     29.95
_diffrn_reflns_theta_full     29.95
_diffrn_measured_fraction_theta_max      .997
_diffrn_measured_fraction_theta_full      .997
_diffrn_reflns_limit_h_min     -24
_diffrn_reflns_limit_h_max     1
_diffrn_reflns_limit_k_min     -24
_diffrn_reflns_limit_k_max     1
_diffrn_reflns_limit_l_min     -5
_diffrn_reflns_limit_l_max     1
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_reflns_number_total     1374
_reflns_number_gt     1337
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .035
_refine_ls_R_factor_gt      .033
_refine_ls_wR_factor_ref      .080
_refine_ls_goodness_of_fit_ref     1.051
_refine_ls_restrained_S_all     1.051
_refine_ls_number_reflns     1374
_refine_ls_number_parameters     68
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
        'calc w = 1/[σ²(Fo²)+(0.0451P)²+0.118P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     <0.001
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .70
_refine_diff_density_min     -1.02
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack      .008(11)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S'  .1246  .1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Mn' 'Mn'  .3368  .7283
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Hg' 'Hg' -2.3894 9.2266
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Siemens, 1996)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXTL (Bruker, 1997)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'SHELXTL'
_computing_publication_material     ?
loop_
    _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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Hg1 0 1/2 1/4  .03778(13) Uani d S 1 . . Hg
    Mn1 0 0 0  .0526(7) Uani d S 1 . . Mn
    C1  .1269(3) -0.0982(3) -0.382(2)  .0416(14) Uani d . 1 . . C
    C2  .1938(3) 0.4517(4) 0.4411(19)  .0411(15) Uani d . 1 . . C
    N1  .0793(3) -0.0646(3) -0.258(5)  .0561(15) Uani d . 1 . . N
    N2  .2657(3) 0.4714(4) 0.501(2)  .061(2) Uani d . 1 . . N
    H2A  .3025 0.4411 0.4484  .073 Uiso calc R 1 . . H
    H2B  .2755 0.5144 0.5936  .073 Uiso calc R 1 . . H
    N3  .1800(3) 0.3870(3) 0.303(3)  .060(3) Uani d . 1 . . N
    H3A  .2174 0.3572 0.2507  .072 Uiso calc R 1 . . H
    H3B  .1335 0.3736 0.2622  .072 Uiso calc R 1 . . H
    S1  .19485(12) -0.14458(13) -0.5666(7)  .0599(5) Uani d . 1 . . S
    S2  .12388(8) 0.51356(9) 0.5818(5)  .0397(4) Uani d . 1 . . S
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Hg1  .03218(14)  .03218(14)  .0490(2) 0 0 0
    Mn1  .0330(5)  .0330(5)  .092(2) 0 0 0
    C1  .035(3)  .035(3)  .054(4)  -.006(2)  -.007(3)  .005(3)
    C2  .029(2)  .038(3)  .056(4)  .002(2)  -.001(3)  .016(3)
    N1  .045(2)  .046(2)  .077(4)  -.001(2)  .007(7)  .008(7)
    N2  .025(2)  .056(4)  .102(6)  .004(2)  -.004(3)  -.003(4)
    N3  .035(2)  .047(2)  .098(8)  .0108(19)  -.008(4)  -.019(5)
    S1  .0491(9)  .0570(10)  .0736(14)  -.0035(8)  .0090(10)  -.0125(11)
    S2  .0284(6)  .0365(7)  .0542(10)  .0003(5)  -.0028(7)  -.0025(7)
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
    Hg1 S2 7_455 2.5762(16) ?
    Hg1 S2 . 2.5762(16) yes
    Hg1 S2 2_565 2.5762(16) ?
    Hg1 S2 8 2.5762(16) ?
    Mn1 N1 4 2.083(12) ?
    Mn1 N1 3 2.083(12) ?
    Mn1 N1 . 2.083(12) yes
    Mn1 N1 2 2.083(12) ?
    C1 N1 . 1.141(13) yes
    C1 S1 . 1.627(7) yes
    C2 N3 . 1.291(10) yes
    C2 N2 . 1.324(8) yes
    C2 S2 . 1.729(7) yes
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
    S2 Hg1 S2 7_455 . 106.81(4) yes
    S2 Hg1 S2 7_455 2_565 106.81(4) ?
    S2 Hg1 S2 . 2_565 114.94(8) yes
    S2 Hg1 S2 7_455 8 114.94(8) ?
    S2 Hg1 S2 . 8 106.81(4) ?
    S2 Hg1 S2 2_565 8 106.81(4) ?
    N1 Mn1 N1 4 3 117.8(10) yes
    N1 Mn1 N1 4 . 105.5(4) yes
    N1 Mn1 N1 3 . 105.5(4) ?
    N1 Mn1 N1 4 2 105.5(4) ?
    N1 Mn1 N1 3 2 105.5(4) ?
    N1 Mn1 N1 . 2 117.8(10) ?
    N1 C1 S1 . . 178.6(10) yes
    N3 C2 N2 . . 119.2(6) yes
    N3 C2 S2 . . 124.5(5) yes
    N2 C2 S2 . . 116.2(6) yes
    C1 N1 Mn1 . . 174.7(12) yes
    C2 S2 Hg1 . . 110.5(3) yes
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N2 H2B S1 6_556  .86 2.726 3.584(8) 175.33 yes
    N3 H3A S1 7_554  .86 2.684 3.515(7) 162.67 yes
    N3 H3B S2 7_455  .86 2.537 3.322(8) 152.08 yes
data_global
_journal_date_recd_electronic     2000-06-09
_journal_date_accepted     2000-10-30
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2001
_journal_volume     57
_journal_issue      2
_journal_page_first     145
_journal_page_last     146
_journal_paper_category     FM
_publ_contact_author_name     'Wen Tao Yu'
_publ_contact_author_address
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
_publ_contact_author_email     wtyu@icm.sdu.edu.cn
_publ_contact_author_fax     '086 0531 8565403'
_publ_contact_author_phone     '086 0531 8564451-8035'
_publ_section_title
;
Tetrathioureamercury(II) tetrathiocyanatomanganate(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Yu, Wen Tao'
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
    'Wang, Xin Qiang'
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
    'Xu, Dong'
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
    'Lu, Meng Kai'
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
    'Yuan, Duo Rong'
;
State Key Laboratory of Crystal Materials
Institute of Crystal Materials
Shandong University
Jinan 250100
People's Republic of China
;
