#------------------------------------------------------------------------------
#$Date: 2023-07-19 01:48:23 +0300 (Wed, 19 Jul 2023) $
#$Revision: 285264 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713480.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_7713480
loop_
_publ_author_name
'Gomez, Olaya Paz'
'Carballo, Rosa'
'Lago, Ana Belen'
'Prieto, Inmaculada'
'Vazquez-Lopez, Ezequiel M.'
_publ_section_title
;
 From Cu(I) and Cu(I)-Cu(II) mixed-valence clusters to 2D Cu(II) and Cu(I)
 coordination polymers supported by a flexible bis-tetrazole organosulfur
 ligand.
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01556D
_journal_year                    2023
_chemical_formula_moiety         'C3 H5 Cu2 I2 N4 S'
_chemical_formula_sum            'C3 H5 Cu2 I2 N4 S'
_chemical_formula_weight         510.05
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-29
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2023-05-22 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                111.095(2)
_cell_angle_beta                 98.825(2)
_cell_angle_gamma                107.631(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9700(4)
_cell_length_b                   8.3490(5)
_cell_length_c                   8.9632(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.55
_cell_volume                     506.69(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20806
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.379
_diffrn_reflns_theta_min         2.549
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.447
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0716 before and 0.0434 after correction. 
The Ratio of minimum to maximum transmission is 0.7605. 
The λ/2 correction factor is Not present. 
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    3.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0178
_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)+(0.0165P)²+0.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0378
_refine_ls_wR_factor_ref         0.0383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2419
_reflns_number_total             2534
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01556d2.cif
_cod_data_source_block           4
_cod_database_code               7713480
_shelx_shelxl_version_number     2017/1
_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_max   0.711
_shelx_estimated_absorpt_t_min   0.427
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups 
2.a Secondary CH2 refined with riding coordinates: 
 C1(H1A,H1B) 
2.b Idealised Me refined as rotating group: 
 C12(H12A,H12B,H12C) 
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.81966(2) 0.78505(2) 0.55885(2) 0.00823(5) Uani 1 1 d . . . . .
I1 I 0.40434(2) 0.96048(2) 0.72420(2) 0.00876(5) Uani 1 1 d . . . . .
Cu1 Cu 0.12483(4) 0.90720(5) 0.47878(4) 0.01018(7) Uani 1 1 d . . . . .
Cu2 Cu 0.52887(4) 0.84497(5) 0.45970(4) 0.01000(7) Uani 1 1 d . . . . .
S1 S 0.36991(10) 0.33248(9) 0.12677(9) 0.01226(14) Uani 1 1 d . . . . .
N1 N 0.0485(3) 0.3849(3) 0.1261(3) 0.0079(4) Uani 1 1 d . . . . .
N3 N 0.1269(3) 0.6642(3) 0.3005(3) 0.0092(4) Uani 1 1 d . . . . .
N4 N 0.2857(3) 0.6342(3) 0.2963(3) 0.0091(4) Uani 1 1 d . . . . .
N2 N -0.0158(3) 0.5161(3) 0.2015(3) 0.0108(5) Uani 1 1 d . . . . .
C1 C 0.5406(4) 0.4919(4) 0.0777(3) 0.0104(5) Uani 1 1 d . . . . .
H1A H 0.594314 0.616682 0.173678 0.012 Uiso 1 1 calc R . . . .
H1B H 0.641355 0.447625 0.061236 0.012 Uiso 1 1 calc R . . . .
C11 C 0.2338(4) 0.4583(4) 0.1856(3) 0.0083(5) Uani 1 1 d . . . . .
C12 C -0.0767(4) 0.1956(4) 0.0085(4) 0.0138(6) Uani 1 1 d . . . . .
H12A H -0.098549 0.116842 0.068162 0.021 Uiso 1 1 calc GR . . . .
H12B H -0.021770 0.145897 -0.078993 0.021 Uiso 1 1 calc GR . . . .
H12C H -0.193931 0.196809 -0.042540 0.021 Uiso 1 1 calc GR . . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Cu1 I2 Cu1 65.644(13) 2_676 1_655 ?
Cu2 I2 Cu1 121.469(13) . 1_655 ?
Cu2 I2 Cu1 62.896(11) . 2_676 ?
Cu1 I1 Cu2 60.928(11) . 2_676 ?
Cu1 I1 Cu2 79.605(12) . . ?
Cu2 I1 Cu2 58.439(13) . 2_676 ?
I2 Cu1 I2 114.358(13) 2_676 1_455 ?
I2 Cu1 I1 110.112(13) 2_676 . ?
I2 Cu1 I1 106.416(13) 1_455 . ?
I2 Cu1 Cu1 56.740(12) 1_455 2_576 ?
I2 Cu1 Cu1 57.618(12) 2_676 2_576 ?
I2 Cu1 Cu2 153.529(16) 1_455 2_676 ?
I2 Cu1 Cu2 58.241(11) 2_676 2_676 ?
I1 Cu1 Cu1 125.283(19) . 2_576 ?
I1 Cu1 Cu2 59.941(11) . 2_676 ?
Cu2 Cu1 Cu1 110.285(19) 2_676 2_576 ?
N3 Cu1 I2 103.24(6) . 1_455 ?
N3 Cu1 I2 123.99(7) . 2_676 ?
N3 Cu1 I1 96.27(6) . . ?
N3 Cu1 Cu1 136.51(6) . 2_576 ?
N3 Cu1 Cu2 100.90(6) . 2_676 ?
I2 Cu2 I1 109.948(13) . 2_676 ?
I2 Cu2 I1 107.410(13) . . ?
I2 Cu2 Cu1 58.863(11) . 2_676 ?
I2 Cu2 Cu2 131.00(2) . 2_676 ?
I1 Cu2 I1 121.561(13) . 2_676 ?
I1 Cu2 Cu1 59.131(11) 2_676 2_676 ?
I1 Cu2 Cu1 109.944(14) . 2_676 ?
Cu2 Cu2 I1 61.205(13) 2_676 . ?
Cu2 Cu2 I1 60.356(14) 2_676 2_676 ?
Cu2 Cu2 Cu1 79.644(17) 2_676 2_676 ?
N4 Cu2 I2 122.66(6) . . ?
N4 Cu2 I1 98.28(7) . 2_676 ?
N4 Cu2 I1 97.48(6) . . ?
N4 Cu2 Cu1 150.82(7) . 2_676 ?
N4 Cu2 Cu2 106.31(7) . 2_676 ?
C11 S1 C1 100.43(13) . . ?
N2 N1 C12 121.3(2) . . ?
C11 N1 N2 108.9(2) . . ?
C11 N1 C12 129.7(2) . . ?
N4 N3 Cu1 121.88(16) . . ?
N2 N3 Cu1 125.93(18) . . ?
N2 N3 N4 111.3(2) . . ?
N3 N4 Cu2 117.93(16) . . ?
C11 N4 Cu2 136.10(19) . . ?
C11 N4 N3 105.8(2) . . ?
N3 N2 N1 106.2(2) . . ?
S1 C1 H1A 109.1 . . ?
S1 C1 H1B 109.1 . . ?
C1 C1 S1 112.4(2) 2_665 . ?
C1 C1 H1A 109.1 2_665 . ?
C1 C1 H1B 109.1 2_665 . ?
H1A C1 H1B 107.8 . . ?
N1 C11 S1 123.5(2) . . ?
N4 C11 S1 128.7(2) . . ?
N4 C11 N1 107.7(2) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu1 2.6254(4) 2_676 ?
I2 Cu1 2.6515(4) 1_655 ?
I2 Cu2 2.6081(4) . ?
I1 Cu1 2.6816(4) . ?
I1 Cu2 2.6816(4) . ?
I1 Cu2 2.7039(4) 2_676 ?
Cu1 Cu1 2.8603(7) 2_576 ?
Cu1 Cu2 2.7305(5) 2_676 ?
Cu1 N3 2.089(2) . ?
Cu2 Cu2 2.6291(7) 2_676 ?
Cu2 N4 2.051(2) . ?
S1 C1 1.823(3) . ?
S1 C11 1.739(3) . ?
N1 N2 1.354(3) . ?
N1 C11 1.348(3) . ?
N1 C12 1.459(3) . ?
N3 N4 1.366(3) . ?
N3 N2 1.288(3) . ?
N4 C11 1.331(3) . ?
C1 C1 1.513(5) 2_665 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1A I2 0.99 3.19 3.962(3) 135.6 . yes
C1 H1A I1 0.99 3.31 4.117(3) 140.0 2_676 yes
C1 H1B N2 0.99 2.62 3.460(3) 142.9 1_655 yes
C12 H12B I2 0.98 3.26 3.999(3) 133.9 1_444 yes
C12 H12C I1 0.98 3.11 3.963(3) 146.4 1_444 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 N4 Cu2 -4.9(3) . . . . ?
Cu1 N3 N4 C11 171.20(17) . . . . ?
Cu1 N3 N2 N1 -170.97(17) . . . . ?
Cu2 N4 C11 S1 -3.2(4) . . . . ?
Cu2 N4 C11 N1 174.5(2) . . . . ?
N3 N4 C11 S1 -178.1(2) . . . . ?
N3 N4 C11 N1 -0.4(3) . . . . ?
N4 N3 N2 N1 -1.5(3) . . . . ?
N2 N1 C11 S1 177.39(19) . . . . ?
N2 N1 C11 N4 -0.5(3) . . . . ?
N2 N3 N4 Cu2 -174.81(17) . . . . ?
N2 N3 N4 C11 1.3(3) . . . . ?
C1 S1 C11 N1 131.2(2) . . . . ?
C1 S1 C11 N4 -51.4(3) . . . . ?
C11 S1 C1 C1 -68.8(3) . . . 2_665 ?
C11 N1 N2 N3 1.2(3) . . . . ?
C12 N1 N2 N3 177.9(2) . . . . ?
C12 N1 C11 S1 1.1(4) . . . . ?
C12 N1 C11 N4 -176.8(3) . . . . ?
