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#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011004.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011004
loop_
_publ_author_name
'Wang, Xin-Qiang'
'Yu, Wen-Tao'
'Xu, Dong'
'Lu, Meng-Kai'
'Yuan, Duo-Rong'
'Lu, Guang-Tian'
_publ_section_title
;
 Manganese mercury thiocyanate (MMTC) glycol monomethyl ether
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              647
_journal_page_last               648
_journal_paper_doi               10.1107/S0108270100003188
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         '[MnHg(NCS)4 (C3 H8 O2 )]'
_chemical_formula_sum            'C7 H8 Hg Mn N4 O2 S4'
_chemical_formula_weight         563.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                   16.2046(16)
_cell_length_b                   7.2974(5)
_cell_length_c                   13.5090(14)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.833
_cell_measurement_theta_min      4.821
_cell_volume                     1597.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0473
_diffrn_reflns_av_sigmaI/netI    .0419
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2634
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.912
_exptl_absorpt_correction_T_max  .140
_exptl_absorpt_correction_T_min  .076
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.918
_refine_diff_density_min         -.948
_refine_ls_abs_structure_Flack   .00
_refine_ls_extinction_coef       .0044(4)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0518
_refine_ls_R_factor_gt           .0395
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0590P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1005
_reflns_number_gt                1779
_reflns_number_total             2149
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd1089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               2011004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
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 .74555(2) .36055(6) .27674(5) .05205(18) Uani d . 1 . . Hg
Mn1 .46540(10) .1386(2) .5205(2) .0401(4) Uani d . 1 . . Mn
S1 .60068(16) .4586(5) .2391(3) .0554(7) Uani d . 1 . . S
O1 .4090(5) -.0821(11) .4263(6) .055(2) Uani d . 1 . . O
H1A .3886 -.0349 .3770 .066 Uiso calc R 1 . . H
O2 .5553(5) -.0972(10) .5246(11) .056(2) Uani d . 1 . . O
N1 .5284(6) .2417(15) .3874(7) .053(2) Uani d . 1 . . N
N2 .3691(7) .3410(14) .4957(8) .059(3) Uani d . 1 . . N
N3 .3876(6) .0339(15) .6429(8) .062(3) Uani d . 1 . . N
N4 .5503(5) .2907(14) .6137(8) .049(2) Uani d . 1 . . N
C1 .5589(6) .3290(14) .3260(8) .042(2) Uani d . 1 . . C
C2 .3211(7) .4565(16) .4856(8) .046(2) Uani d . 1 . . C
C3 .3300(7) .0092(15) .6872(9) .048(2) Uani d . 1 . . C
C4 .5891(6) .3954(14) .6563(8) .042(2) Uani d . 1 . . C
C5 .4697(9) -.214(2) .3969(10) .070(4) Uani d . 1 . . C
H5A .5041 -.1628 .3450 .084 Uiso calc R 1 . . H
H5B .4426 -.3223 .3709 .084 Uiso calc R 1 . . H
C6 .5205(10) -.2635(18) .4811(12) .079(4) Uani d . 1 . . C
H6A .5646 -.3444 .4601 .095 Uiso calc R 1 . . H
H6B .4874 -.3276 .5300 .095 Uiso calc R 1 . . H
C7 .6398(7) -.0798(18) .5074(14) .075(4) Uani d . 1 . . C
H7A .6656 -.1977 .5133 .113 Uiso calc R 1 . . H
H7B .6632 .0026 .5551 .113 Uiso calc R 1 . . H
H7C .6487 -.0325 .4420 .113 Uiso calc R 1 . . H
S3 .24565(17) -.0155(5) .7570(3) .0631(12) Uani d . 1 . . S
S2 .25328(17) .6239(5) .4751(3) .0553(8) Uani d . 1 . . S
S4 .64088(17) .5579(4) .7156(2) .0485(6) Uani d . 1 . . S
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'
O O .0106 .0060 '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'
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
S4 Hg1 S1 4_654 . 117.52(10) y
S4 Hg1 S3 4_654 2_654 120.00(10) y
S1 Hg1 S3 . 2_654 108.35(10) y
S4 Hg1 S2 4_654 3_565 105.87(10) y
S1 Hg1 S2 . 3_565 103.53(11) y
S3 Hg1 S2 2_654 3_565 98.31(11) y
N4 Mn1 N2 . . 101.4(4) ?
N4 Mn1 N1 . . 90.3(4) ?
N2 Mn1 N1 . . 88.6(4) ?
N4 Mn1 N3 . . 96.0(4) ?
N2 Mn1 N3 . . 86.6(4) ?
N1 Mn1 N3 . . 172.7(4) ?
N4 Mn1 O1 . . 162.4(3) ?
N2 Mn1 O1 . . 96.2(4) ?
N1 Mn1 O1 . . 88.4(4) ?
N3 Mn1 O1 . . 86.7(4) ?
N4 Mn1 O2 . . 88.1(4) ?
N2 Mn1 O2 . . 170.2(4) ?
N1 Mn1 O2 . . 88.9(4) ?
N3 Mn1 O2 . . 94.9(4) ?
O1 Mn1 O2 . . 74.3(3) ?
C1 S1 Hg1 . . 94.4(3) ?
C5 O1 Mn1 . . 111.1(7) ?
C7 O2 C6 . . 112.8(11) ?
C7 O2 Mn1 . . 124.1(8) ?
C6 O2 Mn1 . . 112.0(8) ?
C1 N1 Mn1 . . 166.5(9) ?
C2 N2 Mn1 . . 175.6(11) ?
C3 N3 Mn1 . . 157.9(10) ?
C4 N4 Mn1 . . 168.9(9) ?
N1 C1 S1 . . 178.4(10) ?
N2 C2 S2 . . 178.0(12) ?
N3 C3 S3 . . 176.4(12) ?
N4 C4 S4 . . 176.1(10) ?
O1 C5 C6 . . 109.8(11) ?
C5 C6 O2 . . 109.1(11) ?
C3 S3 Hg1 . 2_655 96.9(4) ?
C2 S2 Hg1 . 3_465 98.5(4) ?
C4 S4 Hg1 . 4_655 97.0(3) ?
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 S4 4_654 2.479(3) y
Hg1 S1 . 2.506(3) y
Hg1 S3 2_654 2.536(4) y
Hg1 S2 3_565 2.685(4) y
Mn1 N4 . 2.169(9) y
Mn1 N2 . 2.174(11) y
Mn1 N1 . 2.200(10) y
Mn1 N3 . 2.215(10) y
Mn1 O1 . 2.247(8) y
Mn1 O2 . 2.255(7) y
S1 C1 . 1.652(11) ?
O1 C5 . 1.432(17) ?
O2 C7 . 1.395(14) ?
O2 C6 . 1.461(16) ?
N1 C1 . 1.157(13) ?
N2 C2 . 1.155(14) ?
N3 C3 . 1.124(13) ?
N4 C4 . 1.145(13) ?
C2 S2 . 1.649(11) ?
C3 S3 . 1.670(11) ?
C4 S4 . 1.659(11) ?
C5 C6 . 1.451(18) ?
S3 Hg1 2_655 2.536(4) ?
S2 Hg1 3_465 2.685(4) ?
S4 Hg1 4_655 2.479(3) ?
