#------------------------------------------------------------------------------
#$Date: 2019-11-06 17:39:42 +0200 (Wed, 06 Nov 2019) $
#$Revision: 223417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/89/7058993.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_7058993
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            'C26 H16 N4 S8'
_chemical_formula_weight         640.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-20 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                102.074(2)
_cell_angle_beta                 91.263(2)
_cell_angle_gamma                93.737(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5750(2)
_cell_length_b                   10.0695(5)
_cell_length_c                   12.6027(6)
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.36
_cell_volume                     689.90(5)
_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 0.960
_diffrn_measured_fraction_theta_max 0.915
_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  0.0341
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21466
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.210
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0326P)²+0.2726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2900
_reflns_number_total             3741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03572a2.cif
_cod_data_source_block           compound1
_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_database_code               7058993
_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   0.961
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.0889(3) 0.47269(14) 0.02284(11) 0.0257(3) Uani 1 1 d . .
C2 C 0.4442(3) 0.43456(15) 0.14627(12) 0.0279(3) Uani 1 1 d . .
C3 C 0.3691(3) 0.30987(15) 0.09058(12) 0.0293(3) Uani 1 1 d . .
C4 C 0.5718(3) 0.58556(16) 0.34660(12) 0.0282(3) Uani 1 1 d . .
C5 C 0.6987(3) 0.70763(18) 0.38925(15) 0.0425(4) Uani 1 1 d . .
H5 H 0.844232 0.733035 0.358466 0.051 Uiso 1 1 calc R U
C6 C 0.6092(5) 0.7920(2) 0.47772(18) 0.0633(6) Uani 1 1 d . .
H6 H 0.698583 0.875770 0.507051 0.076 Uiso 1 1 calc R U
C7 C 0.2869(4) 0.6473(3) 0.48135(16) 0.0571(6) Uani 1 1 d . .
H7 H 0.140032 0.626080 0.513010 0.068 Uiso 1 1 calc R U
C8 C 0.3601(3) 0.5537(2) 0.39330(14) 0.0397(4) Uani 1 1 d . .
H8 H 0.267646 0.470447 0.365999 0.048 Uiso 1 1 calc R U
C9 C 0.3152(3) 0.08620(15) 0.18252(12) 0.0286(3) Uani 1 1 d . .
C10 C 0.1109(3) 0.14204(16) 0.22836(13) 0.0329(4) Uani 1 1 d . .
H10 H 0.061879 0.225593 0.214500 0.040 Uiso 1 1 calc R U
C11 C -0.0195(3) 0.07344(18) 0.29457(14) 0.0392(4) Uani 1 1 d . .
H11 H -0.159845 0.112089 0.325113 0.047 Uiso 1 1 calc R U
C12 C 0.2371(4) -0.09484(17) 0.27360(14) 0.0418(4) Uani 1 1 d . .
H12 H 0.283274 -0.177779 0.289790 0.050 Uiso 1 1 calc R U
C13 C 0.3789(3) -0.03600(15) 0.20568(13) 0.0347(4) Uani 1 1 d . .
H13 H 0.516855 -0.077831 0.175394 0.042 Uiso 1 1 calc R U
N1 N 0.4086(4) 0.7646(2) 0.52436(14) 0.0682(6) Uani 1 1 d . .
N2 N 0.0388(3) -0.04363(15) 0.31850(12) 0.0439(4) Uani 1 1 d . .
S1 S 0.29900(7) 0.57231(4) 0.11697(3) 0.03052(11) Uani 1 1 d . .
S2 S 0.13397(8) 0.29764(4) -0.00702(3) 0.03209(11) Uani 1 1 d . .
S3 S 0.69291(8) 0.47237(5) 0.23702(3) 0.03712(12) Uani 1 1 d . .
S4 S 0.50790(8) 0.16162(4) 0.09881(4) 0.03626(12) Uani 1 1 d . .
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'
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
C1 C1 S1 121.99(15) 2_565
C1 C1 S2 123.42(16) 2_565
S1 C1 S2 114.58(8) .
C3 C2 S3 125.20(12) .
C3 C2 S1 117.46(12) .
S3 C2 S1 117.08(9) .
C2 C3 S4 124.38(13) .
C2 C3 S2 117.40(12) .
S4 C3 S2 117.90(9) .
C5 C4 C8 118.78(16) .
C5 C4 S3 118.65(13) .
C8 C4 S3 122.52(13) .
C4 C5 C6 118.27(19) .
N1 C6 C5 124.5(2) .
N1 C7 C8 124.3(2) .
C4 C8 C7 117.75(18) .
C10 C9 C13 118.37(15) .
C10 C9 S4 124.75(12) .
C13 C9 S4 116.85(12) .
C11 C10 C9 118.47(15) .
N2 C11 C10 124.28(16) .
N2 C12 C13 124.66(16) .
C12 C13 C9 118.24(16) .
C6 N1 C7 116.45(18) .
C11 N2 C12 115.98(15) .
C2 S1 C1 95.30(7) .
C3 S2 C1 94.91(7) .
C2 S3 C4 100.84(7) .
C3 S4 C9 102.64(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.340(3) 2_565
C1 S1 1.7530(15) .
C1 S2 1.7596(14) .
C2 C3 1.339(2) .
C2 S3 1.7477(16) .
C2 S1 1.7502(15) .
C3 S4 1.7464(15) .
C3 S2 1.7580(16) .
C4 C5 1.376(2) .
C4 C8 1.379(2) .
C4 S3 1.7735(15) .
C5 C6 1.378(3) .
C6 N1 1.315(3) .
C7 N1 1.327(3) .
C7 C8 1.385(3) .
C9 C10 1.387(2) .
C9 C13 1.389(2) .
C9 S4 1.7673(16) .
C10 C11 1.380(2) .
C11 N2 1.334(2) .
C12 N2 1.337(2) .
C12 C13 1.375(2) .
