#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:56:25 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706345.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_7706345
loop_
_publ_author_name
'Hu, Chen'
'Zhao, Yingnan'
'Han, Xiao'
'Song, Jiaqi'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Facilely controllable synthesis of copper-benzothiadiazole complexes
 via solvothermal reactions: exploring the customized synthetic
 approach by experiments.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1816
_journal_page_last               1823
_journal_paper_doi               10.1039/d0dt03817b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C16 H8 Cu0.5 N6 S, Cl Cu0.5'
_chemical_formula_sum            'C16 H8 Cl Cu N6 S'
_chemical_formula_weight         415.33
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2667pc
_audit_creation_date             2020-12-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                98.887(8)
_cell_angle_beta                 99.985(5)
_cell_angle_gamma                94.096(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9536(13)
_cell_length_b                   7.9780(17)
_cell_length_c                   12.239(2)
_cell_measurement_reflns_used    9820
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.60
_cell_volume                     751.8(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.0317
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34289
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.859
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1049 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.7834.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0262
_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)+(0.0359P)²+0.3585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3142
_reflns_number_total             3453
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03817b2.cif
_cod_data_source_block           p_a
_cod_depositor_comments
'Adding full bibliography for 7706342--7706346.cif.'
_cod_database_code               7706345
_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_max   0.740
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C4(H4), C14(H14), C13(H13), C2(H2), C15(H15), C3(H3)
;
_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
Cu1 Cu 0.500000 0.000000 0.500000 0.03080(9) Uani 1 2 d S T P . .
Cu2 Cu 1.000000 0.500000 1.000000 0.05121(11) Uani 1 2 d S T P . .
S1 S 0.90273(6) 0.43095(6) 0.71669(4) 0.03838(11) Uani 1 1 d . . . . .
Cl1 Cl 0.77828(8) 0.38065(9) 1.04030(5) 0.06466(17) Uani 1 1 d . . . . .
N4 N 0.44849(17) 0.31298(16) 0.26427(11) 0.0269(3) Uani 1 1 d . . . . .
N6 N 0.67037(17) 0.71252(17) 0.29836(12) 0.0287(3) Uani 1 1 d . . . . .
N3 N 0.48913(17) 0.17311(17) 0.41194(11) 0.0289(3) Uani 1 1 d . . . . .
N5 N 0.87205(18) 0.79645(18) 0.45775(13) 0.0347(3) Uani 1 1 d . . . . .
N1 N 0.75251(19) 0.30573(19) 0.62701(12) 0.0346(3) Uani 1 1 d . . . . .
N2 N 0.92966(19) 0.58504(19) 0.64669(12) 0.0358(3) Uani 1 1 d . . . . .
C11 C 0.6686(2) 0.5797(2) 0.36020(13) 0.0273(3) Uani 1 1 d . . . . .
C7 C 0.5976(2) 0.32189(19) 0.43553(13) 0.0273(3) Uani 1 1 d . . . . .
C5 C 0.3972(2) 0.1705(2) 0.30897(14) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.57422(19) 0.41448(19) 0.34715(13) 0.0261(3) Uani 1 1 d . . . . .
C10 C 0.7925(2) 0.6396(2) 0.45815(14) 0.0293(3) Uani 1 1 d . . . . .
C8 C 0.7199(2) 0.3822(2) 0.53646(13) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.3820(2) 0.3245(2) 0.15354(14) 0.0345(4) Uani 1 1 d . . . . .
H1 H 0.424355 0.412472 0.120910 0.041 Uiso 1 1 calc R . . . .
C9 C 0.8204(2) 0.5419(2) 0.54772(13) 0.0293(3) Uani 1 1 d . . . . .
C12 C 0.7986(2) 0.8390(2) 0.36136(15) 0.0326(3) Uani 1 1 d . . . . .
C16 C 0.5700(2) 0.7419(2) 0.20013(15) 0.0364(4) Uani 1 1 d . . . . .
H16 H 0.479215 0.662589 0.162222 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2632(2) 0.0502(2) 0.24649(16) 0.0377(4) Uani 1 1 d . . . . .
H4 H 0.224138 -0.041407 0.277237 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7404(3) 1.0116(2) 0.21711(18) 0.0431(4) Uani 1 1 d . . . . .
H14 H 0.764927 1.108261 0.186568 0.052 Uiso 1 1 calc R . . . .
C13 C 0.8343(2) 0.9898(2) 0.31697(17) 0.0394(4) Uani 1 1 d . . . . .
H13 H 0.921179 1.072699 0.355972 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2555(3) 0.2074(2) 0.09319(15) 0.0398(4) Uani 1 1 d . . . . .
H2 H 0.209432 0.217043 0.019478 0.048 Uiso 1 1 calc R . . . .
C15 C 0.6048(3) 0.8868(2) 0.15945(16) 0.0404(4) Uani 1 1 d . . . . .
H15 H 0.538669 0.904708 0.092566 0.048 Uiso 1 1 calc R . . . .
C3 C 0.1919(2) 0.0701(2) 0.14053(17) 0.0434(4) Uani 1 1 d . . . . .
H3 H 0.101218 -0.006512 0.099062 0.052 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N3 180.0 2_656 . ?
Cl1 Cu2 Cl1 180.0 2_767 . ?
N2 S1 N1 100.51(8) . . ?
C5 N4 C6 107.27(12) . . ?
C1 N4 C5 119.70(14) . . ?
C1 N4 C6 132.88(14) . . ?
C11 N6 C12 106.10(13) . . ?
C16 N6 C11 133.48(15) . . ?
C16 N6 C12 120.26(14) . . ?
C7 N3 Cu1 124.85(11) . . ?
C5 N3 Cu1 128.80(11) . . ?
C5 N3 C7 105.70(13) . . ?
C12 N5 C10 104.59(14) . . ?
C8 N1 S1 106.01(12) . . ?
C9 N2 S1 106.24(12) . . ?
N6 C11 C6 136.32(15) . . ?
N6 C11 C10 104.04(13) . . ?
C10 C11 C6 119.62(14) . . ?
N3 C7 C6 111.70(14) . . ?
N3 C7 C8 126.65(14) . . ?
C6 C7 C8 121.65(14) . . ?
N4 C5 C4 120.01(15) . . ?
N3 C5 N4 110.82(14) . . ?
N3 C5 C4 129.17(15) . . ?
N4 C6 C11 136.13(14) . . ?
C7 C6 N4 104.42(13) . . ?
C7 C6 C11 119.39(14) . . ?
N5 C10 C11 112.80(14) . . ?
N5 C10 C9 126.25(15) . . ?
C11 C10 C9 120.90(14) . . ?
N1 C8 C7 127.03(15) . . ?
N1 C8 C9 113.70(15) . . ?
C7 C8 C9 119.26(14) . . ?
N4 C1 H1 120.1 . . ?
C2 C1 N4 119.74(16) . . ?
C2 C1 H1 120.1 . . ?
N2 C9 C10 127.40(15) . . ?
N2 C9 C8 113.53(15) . . ?
C8 C9 C10 119.03(14) . . ?
N6 C12 C13 119.04(16) . . ?
N5 C12 N6 112.42(14) . . ?
N5 C12 C13 128.54(16) . . ?
N6 C16 H16 120.1 . . ?
C15 C16 N6 119.71(17) . . ?
C15 C16 H16 120.1 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.97(16) . . ?
C3 C4 H4 120.5 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.00(16) . . ?
C15 C14 H14 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.47(17) . . ?
C14 C13 H13 120.3 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 121.02(17) . . ?
C3 C2 H2 119.5 . . ?
C16 C15 C14 121.23(18) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C4 C3 C2 120.10(17) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
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
Cu1 N3 1.8765(13) 2_656 ?
Cu1 N3 1.8765(13) . ?
Cu2 Cl1 2.1134(7) 2_767 ?
Cu2 Cl1 2.1134(7) . ?
S1 N1 1.6328(16) . ?
S1 N2 1.6256(16) . ?
N4 C5 1.4004(19) . ?
N4 C6 1.401(2) . ?
N4 C1 1.386(2) . ?
N6 C11 1.3948(19) . ?
N6 C12 1.412(2) . ?
N6 C16 1.385(2) . ?
N3 C7 1.378(2) . ?
N3 C5 1.339(2) . ?
N5 C10 1.363(2) . ?
N5 C12 1.327(2) . ?
N1 C8 1.341(2) . ?
N2 C9 1.343(2) . ?
C11 C6 1.442(2) . ?
C11 C10 1.408(2) . ?
C7 C6 1.395(2) . ?
C7 C8 1.427(2) . ?
C5 C4 1.409(2) . ?
C10 C9 1.436(2) . ?
C8 C9 1.430(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.351(3) . ?
C12 C13 1.425(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.357(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.360(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.360(3) . ?
C14 C15 1.421(3) . ?
C13 H13 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.418(3) . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
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
C16 H16 Cl1 0.93 2.89 3.631(2) 138.0 2_666
C4 H4 N1 0.93 2.57 3.442(2) 156.6 2_656
C13 H13 N5 0.93 2.59 3.422(3) 149.0 2_776
