#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:46:31 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704916.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_7704916
loop_
_publ_author_name
'Hassanein, Khaled'
'Cappuccino, Chiara'
'Amo-Ochoa, Pilar'
'López-Molina, Jesús'
'Maini, Lucia'
'Bandini, Elisa'
'Ventura, Barbara'
_publ_section_title
;
 Multifunctional coordination polymers based on copper(i) and
 mercaptonicotinic ligands: synthesis, and structural, optical and
 electrical characterization.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10545
_journal_page_last               10553
_journal_paper_doi               10.1039/d0dt01127d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C6 H5 Cl Cu N O2 S'
_chemical_formula_sum            'C6 H5 Cl Cu N O2 S'
_chemical_formula_weight         254.16
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2020-06-08 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.8563(5)
_cell_length_b                   15.8563(5)
_cell_length_c                   6.5650(2)
_cell_measurement_reflns_used    869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0520
_cell_measurement_theta_min      3.8990
_cell_volume                     1429.45(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3501
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         3.440
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+1.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1276
_reflns_Friedel_coverage         0.537
_reflns_Friedel_fraction_full    0.750
_reflns_Friedel_fraction_max     0.546
_reflns_number_gt                1383
_reflns_number_total             1906
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01127d2.cif
_cod_data_source_block           CP2HT
_cod_depositor_comments
;Adding full bibliography for 7704915--7704918.cif.

 Adding full bibliography for 7704915--7704918.cif.
;
_cod_original_cell_volume        1429.45(10)
_cod_database_code               7704916
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
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
Cu01 Cu 0.12349(5) 0.14653(5) 0.4809(8) 0.0379(3) Uani 1 1 d . . . . .
O01 O 0.0163(6) 0.5465(4) 0.481(4) 0.082(2) Uani 1 1 d . . . . .
O02 O -0.1453(5) 0.4628(5) 0.474(3) 0.103(3) Uani 1 1 d . . . . .
C07 C -0.0687(8) 0.4665(6) 0.482(4) 0.060(2) Uani 1 1 d . . . . .
C01A C 0.0371(9) 0.3876(8) 0.514(4) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C02A C 0.0406(9) 0.3020(11) 0.531(3) 0.050(4) Uani 0.263(7) 1 d G . P A 1
C03A C -0.0452(11) 0.2129(8) 0.542(3) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C04A C -0.1346(9) 0.2093(8) 0.536(3) 0.050(4) Uani 0.263(7) 1 d G . P A 1
C05A C -0.1381(9) 0.2949(10) 0.520(3) 0.050(4) Uani 0.525(14) 1 d G . P A 1
C06A C -0.0523(11) 0.3840(8) 0.508(4) 0.050(4) Uani 0.525(14) 1 d G . P A 1
N02A N 0.0406(9) 0.3020(11) 0.531(3) 0.050 Uani 0.2627 1 d . . P A 1
N04A N -0.1346(9) 0.2093(8) 0.536(3) 0.050 Uani 0.2627 1 d . . P A 1
S01A S -0.0255(5) 0.1177(5) 0.6060(11) 0.0248(5) Uani 0.525(14) 1 d . . P A 1
C01B C 0.0280(9) 0.3884(8) 0.446(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C02B C 0.0438(8) 0.3107(11) 0.415(3) 0.031(3) Uani 0.237(7) 1 d G . P A 2
C03B C -0.0349(11) 0.2166(9) 0.399(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C04B C -0.1293(9) 0.2003(8) 0.414(3) 0.031(3) Uani 0.237(7) 1 d G . P A 2
C05B C -0.1451(8) 0.2780(10) 0.445(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
C06B C -0.0664(11) 0.3721(8) 0.461(3) 0.031(3) Uani 0.475(14) 1 d G . P A 2
N02B N 0.0438(8) 0.3107(11) 0.415(3) 0.031 Uani 0.2373 1 d . . P A 2
N04B N -0.1293(9) 0.2003(8) 0.414(3) 0.031 Uani 0.2373 1 d . . P A 2
S01B S -0.0194(6) 0.1179(6) 0.3585(12) 0.0248(5) Uani 0.475(14) 1 d . . P A 2
Cl1 Cl 0.2370(9) 0.3104(9) 0.5467(18) 0.0288(9) Uani 0.290(9) 1 d . . P A 3
Cl2 Cl 0.2697(12) 0.2858(12) 0.419(3) 0.0288(9) Uani 0.182(10) 1 d . . P A 4
Cl3 Cl 0.2376(7) 0.3172(7) 0.4293(14) 0.0288(9) Uani 0.340(10) 1 d . . P A 5
Cl4 Cl 0.2783(10) 0.2771(11) 0.542(2) 0.0288(9) Uani 0.189(10) 1 d . . P A 6
H01A H 0.093349 0.447680 0.514765 0.035 Uiso 0.525(14) 1 d . U P A 1
H02A H 0.100692 0.305490 0.537543 0.035 Uiso 0.525(14) 1 d . U P A 1
H04A H -0.191650 0.148273 0.537642 0.035 Uiso 0.525(14) 1 d . U P A 1
H05A H -0.199008 0.290462 0.514861 0.035 Uiso 0.525(14) 1 d . U P A 1
H01B H 0.080644 0.450208 0.460213 0.035 Uiso 0.475(14) 1 d . U P A 2
H02B H 0.106127 0.319979 0.407290 0.035 Uiso 0.475(14) 1 d . U P A 2
H04B H -0.183132 0.137115 0.400396 0.035 Uiso 0.475(14) 1 d . U P A 2
H05B H -0.208611 0.267344 0.453321 0.035 Uiso 0.475(14) 1 d . U P A 2
H3 H 0.027802 0.613400 0.460700 0.035 Uiso 1 1 d . U . . .
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'
O O 0.0106 0.0060 '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'
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'
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
S01A Cu01 S01B 42.13(11) 3 3 ?
S01A Cu01 S01A 105.3(3) 3 . ?
S01B Cu01 S01A 67.1(3) . 5_554 ?
S01A Cu01 S01A 111.5(3) 3 5_554 ?
S01B Cu01 S01A 69.4(3) 3 5_554 ?
Cl2 Cu01 S01A 81.6(4) . 5_554 ?
Cl4 Cu01 S01A 101.8(4) . 5_554 ?
S01A Cu01 S01A 109.0(3) . 5_554 ?
Cl1 Cu01 S01A 102.0(4) . 5_554 ?
Cl3 Cu01 S01A 83.3(3) . 5_554 ?
S01B Cu01 S01B 110.2(3) . 5 ?
S01A Cu01 S01B 66.5(3) 3 5 ?
S01B Cu01 S01B 108.4(3) 3 5 ?
Cl2 Cu01 S01B 102.8(5) . 5 ?
Cl4 Cu01 S01B 82.5(4) . 5 ?
S01A Cu01 S01B 68.4(3) . 5 ?
Cl1 Cu01 S01B 82.3(4) . 5 ?
Cl3 Cu01 S01B 101.0(3) . 5 ?
S01A Cu01 S01B 175.60(10) 5_554 5 ?
C07 O01 H3 125.9(9) . . ?
O02 C07 O01 125.4(8) . . ?
O02 C07 C06A 126.5(11) . . ?
O01 C07 C06A 108.0(10) . . ?
O02 C07 C06B 118.3(10) . . ?
O01 C07 C06B 115.7(9) . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A H01A 121.1(13) . . ?
C06A C01A H01A 118.7(13) . . ?
C01A C02A C03A 120.0 . . ?
C01A C02A H02A 119.1(13) . . ?
C03A C02A H02A 120.8(13) . . ?
C02A C03A C04A 120.0 . . ?
C02A C03A S01A 112.7(9) . . ?
C04A C03A S01A 126.4(10) . . ?
C05A C04A C03A 120.0 . . ?
C05A C04A H04A 121.3(12) . . ?
C03A C04A H04A 118.6(12) . . ?
C06A C05A C04A 120.0 . . ?
C06A C05A H05A 121.7(12) . . ?
C04A C05A H05A 118.3(12) . . ?
C05A C06A C01A 120.0 . . ?
C05A C06A C07 113.1(10) . . ?
C01A C06A C07 126.8(11) . . ?
C03A S01A Cu01 109.8(6) . 2 ?
C03A S01A Cu01 110.5(7) . . ?
Cu01 S01A Cu01 110.2(3) 2 . ?
C03A S01A Cu01 102.4(8) . 6 ?
Cu01 S01A Cu01 113.1(3) 2 6 ?
Cu01 S01A Cu01 110.5(3) . 6 ?
C02B C01B C06B 120.0 . . ?
C02B C01B H01B 119.3(13) . . ?
C06B C01B H01B 120.7(13) . . ?
C01B C02B C03B 120.0 . . ?
C01B C02B H02B 121.3(13) . . ?
C03B C02B H02B 118.7(13) . . ?
C02B C03B C04B 120.0 . . ?
C02B C03B S01B 121.9(9) . . ?
C04B C03B S01B 118.1(9) . . ?
C05B C04B C03B 120.0 . . ?
C05B C04B H04B 119.2(12) . . ?
C03B C04B H04B 120.8(12) . . ?
C06B C05B C04B 120.0 . . ?
C06B C05B H05B 119.8(12) . . ?
C04B C05B H05B 120.2(12) . . ?
C05B C06B C01B 120.0 . . ?
C05B C06B C07 127.8(10) . . ?
C01B C06B C07 112.1(10) . . ?
C03B S01B Cu01 110.6(7) . . ?
C03B S01B Cu01 112.3(6) . 2 ?
Cu01 S01B Cu01 112.5(3) . 2 ?
C03B S01B Cu01 96.1(7) . 6_554 ?
Cu01 S01B Cu01 113.1(3) . 6_554 ?
Cu01 S01B Cu01 111.2(3) 2 6_554 ?
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
Cu01 S01B 2.227(8) . ?
Cu01 S01A 2.248(8) 3 ?
Cu01 S01B 2.281(8) 3 ?
Cu01 Cl2 2.302(14) . ?
Cu01 Cl4 2.323(13) . ?
Cu01 S01A 2.321(7) . ?
Cu01 Cl1 2.345(12) . ?
Cu01 Cl3 2.411(10) . ?
Cu01 S01A 2.462(7) 5_554 ?
Cu01 S01B 2.482(8) 5 ?
O01 C07 1.310(11) . ?
O01 H3 0.992(6) . ?
O02 C07 1.189(11) . ?
C07 C06A 1.466(13) . ?
C07 C06B 1.522(11) . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C01A H01A 0.924(10) . ?
C02A C03A 1.3900 . ?
C02A H02A 0.927(11) . ?
C03A C04A 1.3900 . ?
C03A S01A 1.739(11) . ?
C04A C05A 1.3900 . ?
C04A H04A 0.938(11) . ?
C05A C06A 1.3900 . ?
C05A H05A 0.933(11) . ?
C01B C02B 1.3900 . ?
C01B C06B 1.3900 . ?
C01B H01B 0.920(11) . ?
C02B C03B 1.3900 . ?
C02B H02B 0.925(10) . ?
C03B C04B 1.3900 . ?
C03B S01B 1.721(11) . ?
C04B C05B 1.3900 . ?
C04B H04B 0.940(11) . ?
C05B C06B 1.3900 . ?
C05B H05B 0.936(10) . ?
