#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:56:25 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/63/7706342.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_7706342
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         'C18 H15 Cu I N7 S'
_chemical_formula_sum            'C18 H15 Cu I N7 S'
_chemical_formula_weight         551.87
_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_block_doi                 10.5517/ccdc.csd.cc2667l8
_audit_creation_date             2020-12-18
_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                92.531(3)
_cell_angle_beta                 102.966(3)
_cell_angle_gamma                113.898(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8851(8)
_cell_length_b                   9.4706(8)
_cell_length_c                   14.9633(13)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.38
_cell_volume                     984.06(16)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      300.13
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0279
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15213
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_min         2.826
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4762
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1263 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.6387.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_colour_primary    orange-red
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0250
_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)+(0.0266P)²+0.3824P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3975
_reflns_number_total             4556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03817b2.cif
_cod_data_source_block           s
_cod_depositor_comments
'Adding full bibliography for 7706342--7706346.cif.'
_cod_database_code               7706342
_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   0.604
_shelx_estimated_absorpt_t_min   0.591
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N3(H3), C3(H3A), C4(H4), N5(H5), C7(H7), C8(H8), C13(H13),
 C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
I1 I 0.69779(2) 0.82852(2) 0.95095(2) 0.03572(6) Uani 1 1 d . . . . .
N1 N 0.5182(3) 0.4941(2) 0.69615(13) 0.0358(4) Uani 1 1 d . . . . .
Cu1 Cu 1.04739(5) 0.89811(4) 0.93994(2) 0.04018(9) Uani 1 1 d . . . . .
S1 S 0.33365(10) 0.33099(7) 0.65214(4) 0.04083(15) Uani 1 1 d . . . . .
C1 C 1.2997(4) 0.9659(3) 0.81626(18) 0.0397(6) Uani 1 1 d . . . . .
H1 H 1.387132 0.994119 0.874429 0.048 Uiso 1 1 calc R . . . .
N2 N 0.2326(3) 0.3767(2) 0.55873(13) 0.0330(4) Uani 1 1 d . . . . .
C2 C 1.3697(4) 0.9778(3) 0.7401(2) 0.0468(6) Uani 1 1 d . . . . .
H2 H 1.500688 1.011644 0.746136 0.056 Uiso 1 1 calc R . . . .
N3 N 0.7973(3) 0.8193(2) 0.72706(12) 0.0360(5) Uani 1 1 d . . . . .
H3 H 0.771662 0.824269 0.779709 0.043 Uiso 1 1 calc R . . . .
C3 C 1.2406(4) 0.9381(3) 0.65377(18) 0.0413(6) Uani 1 1 d . . . . .
H3A H 1.284298 0.945922 0.600591 0.050 Uiso 1 1 calc R . . . .
C4 C 1.0486(4) 0.8874(3) 0.64636(16) 0.0335(5) Uani 1 1 d . . . . .
H4 H 0.960736 0.861907 0.588512 0.040 Uiso 1 1 calc R . . . .
N4 N 1.1118(3) 0.9159(2) 0.81240(12) 0.0307(4) Uani 1 1 d . . . . .
N5 N 0.1499(3) 0.5351(2) 0.41410(12) 0.0320(4) Uani 1 1 d . . . . .
H5 H 0.085213 0.439141 0.419105 0.038 Uiso 1 1 calc R . . . .
C5 C 0.9866(3) 0.8743(2) 0.72782(14) 0.0272(4) Uani 1 1 d . . . . .
C6 C 0.6398(3) 0.7548(3) 0.64739(14) 0.0298(5) Uani 1 1 d . . . . .
N6 N 0.1605(3) 0.7310(2) 0.32187(13) 0.0359(4) Uani 1 1 d . . . . .
C7 C 0.6012(3) 0.8370(3) 0.57907(15) 0.0325(5) Uani 1 1 d . . . . .
H7 H 0.683610 0.942195 0.584982 0.039 Uiso 1 1 calc R . . . .
N7 N 1.1495(3) 0.7482(3) 0.99825(15) 0.0451(5) Uani 1 1 d . . . . .
C8 C 0.4414(3) 0.7698(3) 0.49928(15) 0.0312(5) Uani 1 1 d . . . . .
H8 H 0.425470 0.831185 0.454205 0.037 Uiso 1 1 calc R . . . .
C9 C 0.3101(3) 0.6165(2) 0.48718(14) 0.0274(4) Uani 1 1 d . . . . .
C10 C 0.3443(3) 0.5279(2) 0.55872(14) 0.0271(4) Uani 1 1 d . . . . .
C11 C 0.5074(3) 0.5956(3) 0.63734(14) 0.0274(4) Uani 1 1 d . . . . .
C12 C 0.0754(3) 0.5823(3) 0.33358(14) 0.0288(5) Uani 1 1 d . . . . .
C13 C -0.0874(4) 0.4706(3) 0.26978(16) 0.0356(5) Uani 1 1 d . . . . .
H13 H -0.142517 0.367859 0.280636 0.043 Uiso 1 1 calc R . . . .
C14 C -0.1651(4) 0.5150(3) 0.19061(17) 0.0429(6) Uani 1 1 d . . . . .
H14 H -0.273405 0.442602 0.146739 0.051 Uiso 1 1 calc R . . . .
C15 C -0.0799(4) 0.6691(3) 0.17691(17) 0.0440(6) Uani 1 1 d . . . . .
H15 H -0.129888 0.702646 0.124104 0.053 Uiso 1 1 calc R . . . .
C16 C 0.0798(4) 0.7704(3) 0.24323(17) 0.0415(6) Uani 1 1 d . . . . .
H16 H 0.136786 0.873643 0.233538 0.050 Uiso 1 1 calc R . . . .
C17 C 1.2191(4) 0.6812(3) 1.04029(18) 0.0415(6) Uani 1 1 d . . . . .
C18 C 1.3104(5) 0.5976(4) 1.0969(2) 0.0641(9) Uani 1 1 d . . . . .
H18A H 1.274133 0.496641 1.063204 0.096 Uiso 1 1 calc GR . . . .
H18B H 1.269946 0.585300 1.153086 0.096 Uiso 1 1 calc GR . . . .
H18C H 1.447657 0.655739 1.111803 0.096 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'
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'
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
Cu1 I1 Cu1 68.554(13) . 2_777 ?
C11 N1 S1 106.06(15) . . ?
I1 Cu1 I1 111.446(13) . 2_777 ?
I1 Cu1 Cu1 57.337(12) . 2_777 ?
I1 Cu1 Cu1 54.109(12) 2_777 2_777 ?
N4 Cu1 I1 120.57(5) . . ?
N4 Cu1 I1 104.90(5) . 2_777 ?
N4 Cu1 Cu1 132.47(5) . 2_777 ?
N7 Cu1 I1 111.72(7) . . ?
N7 Cu1 I1 100.53(7) . 2_777 ?
N7 Cu1 Cu1 119.17(6) . 2_777 ?
N7 Cu1 N4 105.61(8) . . ?
N1 S1 N2 101.33(10) . . ?
C2 C1 H1 118.0 . . ?
N4 C1 H1 118.0 . . ?
N4 C1 C2 124.0(2) . . ?
C10 N2 S1 105.81(15) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.1(2) . . ?
C3 C2 H2 121.0 . . ?
C5 N3 H3 117.2 . . ?
C5 N3 C6 125.70(19) . . ?
C6 N3 H3 117.2 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(2) . . ?
C5 C4 H4 120.6 . . ?
C1 N4 Cu1 115.16(15) . . ?
C5 N4 Cu1 127.25(16) . . ?
C5 N4 C1 117.5(2) . . ?
C9 N5 H5 114.6 . . ?
C9 N5 C12 130.83(19) . . ?
C12 N5 H5 114.6 . . ?
N3 C5 C4 122.8(2) . . ?
N4 C5 N3 115.51(19) . . ?
N4 C5 C4 121.7(2) . . ?
N3 C6 C11 119.1(2) . . ?
C7 C6 N3 124.2(2) . . ?
C7 C6 C11 116.7(2) . . ?
C12 N6 C16 116.2(2) . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C8 123.4(2) . . ?
C8 C7 H7 118.3 . . ?
C17 N7 Cu1 170.7(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.2 . . ?
N5 C9 C10 115.27(19) . . ?
C8 C9 N5 128.4(2) . . ?
C8 C9 C10 116.32(19) . . ?
N2 C10 C9 124.9(2) . . ?
N2 C10 C11 113.65(19) . . ?
C11 C10 C9 121.5(2) . . ?
N1 C11 C6 126.4(2) . . ?
N1 C11 C10 113.2(2) . . ?
C6 C11 C10 120.48(19) . . ?
N5 C12 C13 117.7(2) . . ?
N6 C12 N5 118.91(19) . . ?
N6 C12 C13 123.3(2) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(2) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 121.0 . . ?
C16 C15 C14 118.1(2) . . ?
C16 C15 H15 121.0 . . ?
N6 C16 C15 124.6(2) . . ?
N6 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
N7 C17 C18 178.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
I1 Cu1 2.6081(5) . ?
I1 Cu1 2.7102(4) 2_777 ?
N1 S1 1.611(2) . ?
N1 C11 1.347(3) . ?
Cu1 Cu1 2.9964(7) 2_777 ?
Cu1 N4 2.0791(19) . ?
Cu1 N7 2.036(2) . ?
S1 N2 1.6150(19) . ?
C1 H1 0.9300 . ?
C1 C2 1.364(4) . ?
C1 N4 1.347(3) . ?
N2 C10 1.343(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
N3 H3 0.8600 . ?
N3 C5 1.364(3) . ?
N3 C6 1.412(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.366(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(3) . ?
N4 C5 1.346(3) . ?
N5 H5 0.8600 . ?
N5 C9 1.379(3) . ?
N5 C12 1.392(3) . ?
C6 C7 1.366(3) . ?
C6 C11 1.421(3) . ?
N6 C12 1.332(3) . ?
N6 C16 1.351(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.424(3) . ?
N7 C17 1.124(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 C10 1.434(3) . ?
C10 C11 1.427(3) . ?
C12 C13 1.393(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.366(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.452(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
N3 H3 I1 0.86 2.75 3.6134(19) 176.8 .
N5 H5 N2 0.86 2.38 2.794(3) 110.4 .
C8 H8 N6 0.93 2.36 2.950(3) 121.4 .
C15 H15 I1 0.93 3.16 4.089(2) 177.2 1_454
C18 H18A I1 0.96 3.18 4.039(3) 150.4 2_767
