#------------------------------------------------------------------------------
#$Date: 2019-03-08 01:02:07 +0200 (Fri, 08 Mar 2019) $
#$Revision: 214043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/31/7123112.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_7123112
loop_
_publ_author_name
'Lan, Wenlong'
'Valverde-Muñoz, Francisco Javier'
'Hao, Xiaoyun'
'Dou, Yong'
'Muñoz, Carmen'
'Zhou, Zhen'
'Liu, Hui'
'Liu, Qingyun'
'Real Cabezos, José Antonio A'
'Zhang, Daopeng'
_publ_section_title
;
 Unprecedented hetero-bimetallic three-dimensional spin crossover
 coordination polymer based on the tetrahedral [Hg(SeCN)4]2- building
 block
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01291E
_journal_year                    2019
_chemical_formula_moiety         'C16 H12 Fe Hg N6 S4'
_chemical_formula_sum            'C16 H12 Fe Hg N6 S4'
_chemical_formula_weight         673.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-04 deposited with the CCDC.    2019-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.3667(7)
_cell_length_b                   20.5131(13)
_cell_length_c                   36.0076(14)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.102
_cell_measurement_theta_min      2.569
_cell_volume                     9873.0(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXL(Sheldrick, 2014)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            13417
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.251
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.151
_exptl_absorpt_correction_T_max  0.3436
_exptl_absorpt_correction_T_min  0.2680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       block
_exptl_crystal_F_000             5120
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.150
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2186
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+66.1057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1815
_reflns_number_total             2186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01291e2.cif
_cod_data_source_block           FeSCNHg
_cod_database_code               7123112
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.268
_shelx_estimated_absorpt_t_max   0.344
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Fe1 Fe 0.1250 0.45597(5) 0.1250 0.0289(2) Uani 1 2 d S T P
Hg1 Hg -0.1250 0.3750 0.00506(2) 0.05070(16) Uani 1 2 d S TU P
S1 S -0.05643(13) 0.28985(7) 0.05147(4) 0.0471(4) Uani 1 1 d . . .
S2 S 0.02926(13) 0.40052(12) -0.03156(6) 0.0820(7) Uani 1 1 d . U .
N1 N 0.0528(4) 0.3810(2) 0.09283(13) 0.0427(12) Uani 1 1 d . . .
N2 N -0.0536(4) 0.4723(2) -0.09018(13) 0.0445(12) Uani 1 1 d . . .
N3 N 0.2509(3) 0.4570(2) 0.08591(11) 0.0328(10) Uani 1 1 d . . .
C1 C 0.0084(4) 0.3441(3) 0.07546(14) 0.0344(12) Uani 1 1 d . . .
C2 C -0.0220(4) 0.4425(3) -0.06643(17) 0.0454(15) Uani 1 1 d . . .
C3 C 0.2369(4) 0.4538(3) 0.04905(14) 0.0350(12) Uani 1 1 d . . .
H3 H 0.1721 0.4504 0.0399 0.042 Uiso 1 1 calc R U .
C4 C 0.3152(4) 0.4553(3) 0.02449(15) 0.0412(14) Uani 1 1 d . . .
H4 H 0.3022 0.4520 -0.0008 0.049 Uiso 1 1 calc R U .
C5 C 0.4256(4) 0.4644(3) 0.07400(16) 0.0478(16) Uani 1 1 d . . .
H5 H 0.4900 0.4677 0.0836 0.057 Uiso 1 1 calc R U .
C6 C 0.3447(4) 0.4626(3) 0.09781(16) 0.0441(15) Uani 1 1 d . . .
H6 H 0.3563 0.4654 0.1232 0.053 Uiso 1 1 calc R U .
C7 C 0.4116(4) 0.4615(3) 0.03621(16) 0.0396(13) Uani 1 1 d . . .
C8 C 0.4981(5) 0.4665(3) 0.00923(18) 0.0530(17) Uani 1 1 d . . .
H8A H 0.4912 0.4332 -0.0097 0.064 Uiso 1 1 calc R U .
H8B H 0.5603 0.4587 0.0224 0.064 Uiso 1 1 calc R U .
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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Fe1 N1 88.9(3) 11_454 .
N1 Fe1 N2 88.63(19) 11_454 19_666
N1 Fe1 N2 176.90(19) . 19_666
N1 Fe1 N2 176.90(19) 11_454 17_565
N1 Fe1 N2 88.62(19) . 17_565
N2 Fe1 N2 93.9(3) 19_666 17_565
N1 Fe1 N3 90.47(17) 11_454 .
N1 Fe1 N3 90.31(17) . .
N2 Fe1 N3 91.54(17) 19_666 .
N2 Fe1 N3 87.71(16) 17_565 .
N1 Fe1 N3 90.31(17) 11_454 11_454
N1 Fe1 N3 90.47(17) . 11_454
N2 Fe1 N3 87.71(16) 19_666 11_454
N2 Fe1 N3 91.54(17) 17_565 11_454
N3 Fe1 N3 178.9(2) . 11_454
S2 Hg1 S2 116.42(10) 2_455 .
S2 Hg1 S1 100.94(6) 2_455 2_455
S2 Hg1 S1 119.43(7) . 2_455
S2 Hg1 S1 119.43(7) 2_455 .
S2 Hg1 S1 100.94(6) . .
S1 Hg1 S1 99.46(7) 2_455 .
C1 S1 Hg1 93.9(2) . .
C2 S2 Hg1 99.5(2) . .
C1 N1 Fe1 174.9(5) . .
C2 N2 Fe1 166.5(5) . 17_565
C6 N3 C3 117.0(4) . .
C6 N3 Fe1 121.1(4) . .
C3 N3 Fe1 121.8(3) . .
N1 C1 S1 178.4(5) . .
N2 C2 S2 177.4(6) . .
N3 C3 C4 122.1(5) . .
N3 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C7 C4 C3 121.6(5) . .
C7 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C7 C5 C6 120.5(5) . .
C7 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
N3 C6 C5 122.7(5) . .
N3 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C4 C7 C5 116.1(5) . .
C4 C7 C8 122.0(6) . .
C5 C7 C8 121.9(6) . .
C7 C8 C8 111.4(6) . 17_665
C7 C8 H8A 109.3 . .
C8 C8 H8A 109.3 17_665 .
C7 C8 H8B 109.3 . .
C8 C8 H8B 109.3 17_665 .
H8A C8 H8B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.154(5) 11_454
Fe1 N1 2.154(5) .
Fe1 N2 2.156(5) 19_666
Fe1 N2 2.156(5) 17_565
Fe1 N3 2.194(4) .
Fe1 N3 2.194(4) 11_454
Hg1 S2 2.5028(17) 2_455
Hg1 S2 2.5029(17) .
Hg1 S1 2.5851(16) 2_455
Hg1 S1 2.5852(16) .
S1 C1 1.654(6) .
S2 C2 1.670(6) .
N1 C1 1.147(7) .
N2 C2 1.132(7) .
N2 Fe1 2.156(5) 17_565
N3 C6 1.330(7) .
N3 C3 1.342(6) .
C3 C4 1.371(7) .
C3 H3 0.9300 .
C4 C7 1.361(8) .
C4 H4 0.9300 .
C5 C7 1.375(8) .
C5 C6 1.380(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.514(7) .
C8 C8 1.528(12) 17_665
C8 H8A 0.9700 .
C8 H8B 0.9700 .
