#------------------------------------------------------------------------------
#$Date: 2019-11-06 17:39:42 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/89/7058997.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_7058997
loop_
_publ_author_name
'Bechu, Damien'
'Rogez, Guillaume'
'Hosseini, Mir Wais'
'Baudron, Stéphane A.'
_publ_section_title
;
 Tetrathiopyridyl-tetrathiafulvalene-based Cd(ii) coordination polymers:
 one ligand, one metal cation, many possibilities
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14291
_journal_paper_doi               10.1039/C9NJ03572A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C28 H16 Mn N6 S10'
_chemical_formula_weight         812.01
_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 :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.2346(9)
_cell_length_b                   32.997(2)
_cell_length_c                   40.420(3)
_cell_measurement_reflns_used    3201
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.24
_cell_volume                     17651(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            29746
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.062
_diffrn_reflns_theta_min         2.244
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.301
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1024P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3620
_reflns_number_total             6472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03572a2.cif
_cod_data_source_block           CP9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7058997
_shelx_shelxl_version_number     2016/6
_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   0.969
_shelx_estimated_absorpt_t_max   0.976
_platon_squeeze_void_probe_radius 1.20
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
C1 C 0.1482(3) 0.60668(11) 0.16905(9) 0.0420(9) Uani 1 1 d . . .
C2 C 0.2761(3) 0.55198(11) 0.18509(10) 0.0456(9) Uani 1 1 d . . .
C3 C 0.1864(3) 0.53294(11) 0.18470(10) 0.0440(9) Uani 1 1 d . . .
C4 C 0.2182(3) 0.45629(11) 0.16069(9) 0.0399(8) Uani 1 1 d . . .
C5 C 0.2135(3) 0.41410(11) 0.16116(9) 0.0411(8) Uani 1 1 d . . .
H5 H 0.183349 0.400262 0.179253 0.049 Uiso 1 1 calc R U .
C6 C 0.2535(3) 0.39276(10) 0.13481(9) 0.0414(9) Uani 1 1 d . . .
H6 H 0.249004 0.364028 0.135086 0.050 Uiso 1 1 calc R U .
C7 C 0.2610(3) 0.47459(11) 0.13373(9) 0.0418(9) Uani 1 1 d . . .
H7 H 0.263091 0.503301 0.132132 0.050 Uiso 1 1 calc R U .
C8 C 0.3010(3) 0.45076(10) 0.10885(9) 0.0392(8) Uani 1 1 d . . .
H8 H 0.332314 0.463934 0.090631 0.047 Uiso 1 1 calc R U .
C9 C 0.4439(3) 0.55382(11) 0.22678(10) 0.0429(9) Uani 1 1 d . . .
C10 C 0.5332(4) 0.53865(13) 0.23913(11) 0.0610(13) Uani 1 1 d . . .
H10 H 0.562459 0.514931 0.229864 0.073 Uiso 1 1 calc R U .
C11 C 0.5794(3) 0.55817(13) 0.26494(11) 0.0552(11) Uani 1 1 d . . .
H11 H 0.640351 0.546958 0.273337 0.066 Uiso 1 1 calc R U .
C12 C 0.4576(3) 0.60572(12) 0.26655(10) 0.0463(9) Uani 1 1 d . . .
H12 H 0.430455 0.629801 0.275896 0.056 Uiso 1 1 calc R U .
C13 C 0.4046(3) 0.58772(12) 0.24121(11) 0.0500(10) Uani 1 1 d . . .
H13 H 0.342053 0.598655 0.233921 0.060 Uiso 1 1 calc R U .
C14 C 0.4325(3) 0.68534(11) 0.32330(10) 0.0440(9) Uani 1 1 d . . .
N2 N 0.5446(2) 0.59171(9) 0.27897(7) 0.0383(7) Uani 1 1 d . . .
N3 N 0.5070(2) 0.66881(9) 0.32134(8) 0.0426(7) Uani 1 1 d . . .
S5 S 0.32394(11) 0.70841(5) 0.32637(5) 0.0878(5) Uani 1 1 d . . .
N1 N 0.2983(2) 0.41058(8) 0.10892(7) 0.0356(7) Uani 1 1 d . . .
S1 S 0.08270(8) 0.56058(3) 0.17004(3) 0.0477(3) Uani 1 1 d . . .
S2 S 0.27991(8) 0.60159(3) 0.16856(3) 0.0483(3) Uani 1 1 d . . .
S3 S 0.38948(9) 0.52662(3) 0.19355(3) 0.0569(3) Uani 1 1 d . . .
S4 S 0.16479(9) 0.48223(3) 0.19493(3) 0.0508(3) Uani 1 1 d . . .
Mn1 Mn 0.625000 0.625000 0.31952(2) 0.02715(18) Uani 1 2 d S T P
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
C1 C1 S2 122.5(4) 14_455 .
C1 C1 S1 123.3(4) 14_455 .
S2 C1 S1 114.2(2) . .
C3 C2 S3 122.4(3) . .
C3 C2 S2 117.0(3) . .
S3 C2 S2 119.4(3) . .
C2 C3 S4 126.1(3) . .
C2 C3 S1 116.9(3) . .
S4 C3 S1 116.8(2) . .
C7 C4 C5 118.0(3) . .
C7 C4 S4 125.0(3) . .
C5 C4 S4 117.0(3) . .
C6 C5 C4 118.8(3) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
N1 C6 C5 123.2(3) . .
N1 C6 H6 118.4 . .
C5 C6 H6 118.4 . .
C4 C7 C8 119.1(3) . .
C4 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
N1 C8 C7 123.8(3) . .
N1 C8 H8 118.1 . .
C7 C8 H8 118.1 . .
C13 C9 C10 118.0(4) . .
C13 C9 S3 125.8(3) . .
C10 C9 S3 116.1(3) . .
C11 C10 C9 119.2(4) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
N2 C11 C10 124.3(4) . .
N2 C11 H11 117.9 . .
C10 C11 H11 117.9 . .
N2 C12 C13 124.6(4) . .
N2 C12 H12 117.7 . .
C13 C12 H12 117.7 . .
C9 C13 C12 118.6(4) . .
C9 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N3 C14 S5 178.9(4) . .
C11 N2 C12 115.3(3) . .
C11 N2 Mn1 123.8(3) . .
C12 N2 Mn1 120.9(2) . .
C14 N3 Mn1 166.0(3) . .
C8 N1 C6 116.9(3) . .
C8 N1 Mn1 120.9(2) . 27_565
C6 N1 Mn1 122.0(2) . 27_565
C3 S1 C1 94.13(19) . .
C1 S2 C2 93.23(19) . .
C2 S3 C9 104.75(18) . .
C3 S4 C4 102.25(18) . .
N3 Mn1 N3 176.04(17) . 14
N3 Mn1 N1 87.22(11) . 20_666
N3 Mn1 N1 89.94(12) 14 20_666
N3 Mn1 N1 89.94(12) . 19_666
N3 Mn1 N1 87.22(11) 14 19_666
N1 Mn1 N1 88.52(15) 20_666 19_666
N3 Mn1 N2 92.34(12) . 14
N3 Mn1 N2 90.55(12) 14 14
N1 Mn1 N2 92.76(11) 20_666 14
N1 Mn1 N2 177.43(10) 19_666 14
N3 Mn1 N2 90.55(12) . .
N3 Mn1 N2 92.34(12) 14 .
N1 Mn1 N2 177.44(10) 20_666 .
N1 Mn1 N2 92.76(11) 19_666 .
N2 Mn1 N2 86.05(16) 14 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.356(7) 14_455
C1 S2 1.751(4) .
C1 S1 1.752(4) .
C2 C3 1.344(6) .
C2 S3 1.751(4) .
C2 S2 1.769(4) .
C3 S4 1.747(4) .
C3 S1 1.751(4) .
C4 C7 1.368(5) .
C4 C5 1.394(5) .
C4 S4 1.774(4) .
C5 C6 1.382(5) .
C5 H5 0.9500 .
C6 N1 1.339(5) .
C6 H6 0.9500 .
C7 C8 1.382(5) .
C7 H7 0.9500 .
C8 N1 1.326(4) .
C8 H8 0.9500 .
C9 C13 1.365(5) .
C9 C10 1.377(6) .
C9 S3 1.769(4) .
C10 C11 1.370(6) .
C10 H10 0.9500 .
C11 N2 1.326(5) .
C11 H11 0.9500 .
C12 N2 1.339(5) .
C12 C13 1.376(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 N3 1.129(5) .
C14 S5 1.631(4) .
N2 Mn1 2.242(3) .
N3 Mn1 2.130(3) .
N1 Mn1 2.224(3) 27_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.058 0.125 0.125 772 270 ' '
2 0.558 0.125 0.625 772 270 ' '
3 0.941 0.376 0.375 767 270 ' '
4 0.441 0.376 0.875 767 270 ' '
5 0.558 0.626 0.125 767 270 ' '
6 0.058 0.626 0.625 767 270 ' '
7 0.442 0.875 0.375 763 269 ' '
8 0.942 0.875 0.875 763 269 ' '
