#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:46:31 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257534 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704918.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_7704918
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_sum            'C6 H4 Cu N O2 S'
_chemical_formula_weight         217.70
_chemical_name_common            Kh23Cu6mna
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.441(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.90740(10)
_cell_length_b                   5.9276(2)
_cell_length_c                   27.9248(10)
_cell_measurement_reflns_used    2717
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.0255
_cell_measurement_theta_min      2.9205
_cell_volume                     646.19(4)
_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      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic   '
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.669
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0304
_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)+(0.0678P)²+1.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                956
_reflns_number_total             1180
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01127d2.cif
_cod_data_source_block           01410KhaledHassanein
_cod_depositor_comments
;Adding full bibliography for 7704915--7704918.cif.

 Adding full bibliography for 7704915--7704918.cif.
;
_cod_database_code               7704918
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8301(11) 0.6326(8) 0.66907(16) 0.0166(10) Uani d . . . 1 . .
C C2 0.9447(12) 0.6888(9) 0.62389(17) 0.0235(11) Uani d . . . 1 . .
H H2 1.064 0.8226 0.6197 0.028 Uiso calc U . R 1 . .
C C3 0.8821(12) 0.5480(9) 0.58604(17) 0.0257(11) Uani d . . . 1 . .
H H3 0.9551 0.5853 0.5558 0.031 Uiso calc U . R 1 . .
C C4 0.7061(12) 0.3461(8) 0.59331(17) 0.0210(10) Uani d . . . 1 . .
C C5 0.6139(12) 0.2952(8) 0.63947(17) 0.0191(10) Uani d . . . 1 . .
H H5 0.5035 0.1589 0.6447 0.023 Uiso calc U . R 1 . .
C C6 0.6150(13) 0.1950(9) 0.55300(18) 0.0254(11) Uani d . . . 1 . .
Cu Cu1 0.59853(14) 0.34064(12) 0.74443(2) 0.0266(3) Uani d . . . 1 . .
N N1 0.6755(9) 0.4318(7) 0.67678(13) 0.0180(8) Uani d . . . 1 . .
O O1 0.4347(11) 0.0240(7) 0.56041(13) 0.0403(10) Uani d . . . 1 . .
H H1 0.4021 -0.0457 0.5353 0.06 Uiso calc U . R 1 . .
O O2 0.7206(12) 0.2426(8) 0.51212(14) 0.0458(11) Uani d . . . 1 . .
S S1 0.8750(3) 0.8256(2) 0.71597(4) 0.0219(3) Uani d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 121.0(4) ?
N1 C1 S1 . . 119.2(3) ?
C2 C1 S1 . . 119.8(4) ?
C3 C2 C1 . . 120.1(5) ?
C3 C2 H2 . . 120.0 ?
C1 C2 H2 . . 120.0 ?
C2 C3 C4 . . 119.0(4) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C5 C4 C3 . . 118.0(4) ?
C5 C4 C6 . . 121.0(4) ?
C3 C4 C6 . . 121.0(4) ?
N1 C5 C4 . . 123.3(4) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
O1 C6 O2 . . 122.4(5) ?
O1 C6 C4 . . 119.0(4) ?
O2 C6 C4 . . 118.6(5) ?
N1 Cu1 S1 . 2_646 130.55(11) ?
N1 Cu1 S1 . 2_746 107.32(11) ?
S1 Cu1 S1 2_646 2_746 120.83(6) ?
C5 N1 C1 . . 118.4(4) ?
C5 N1 Cu1 . . 123.0(3) ?
C1 N1 Cu1 . . 118.2(3) ?
C6 O1 H1 . . 109.5 ?
C1 S1 Cu1 . 2_656 110.18(15) ?
C1 S1 Cu1 . 2_756 116.56(15) ?
Cu1 S1 Cu1 2_656 2_756 120.84(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.356(6) ?
C1 C2 . 1.397(7) ?
C1 S1 . 1.742(5) ?
C2 C3 . 1.361(7) ?
C2 H2 . 0.93 ?
C3 C4 . 1.399(7) ?
C3 H3 . 0.93 ?
C4 C5 . 1.386(7) ?
C4 C6 . 1.470(7) ?
C5 N1 . 1.333(6) ?
C5 H5 . 0.93 ?
C6 O1 . 1.256(6) ?
C6 O2 . 1.262(6) ?
Cu1 N1 . 2.000(4) ?
Cu1 S1 2_646 2.1974(13) ?
Cu1 S1 2_746 2.2954(13) ?
O1 H1 . 0.82 ?
S1 Cu1 2_656 2.1974(13) ?
S1 Cu1 2_756 2.2953(13) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 O1 1_665 0.93 2.54 3.324(6) 141.8 ?
O1 H1 O2 3_656 0.82 1.81 2.620(5) 167.3 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 4.4(7) ?
S1 C1 C2 C3 . . . . -173.9(4) ?
C1 C2 C3 C4 . . . . -0.8(7) ?
C2 C3 C4 C5 . . . . -2.2(7) ?
C2 C3 C4 C6 . . . . 176.4(5) ?
C3 C4 C5 N1 . . . . 2.1(7) ?
C6 C4 C5 N1 . . . . -176.6(4) ?
C5 C4 C6 O1 . . . . 3.9(7) ?
C3 C4 C6 O1 . . . . -174.7(5) ?
C5 C4 C6 O2 . . . . -176.2(5) ?
C3 C4 C6 O2 . . . . 5.1(7) ?
C4 C5 N1 C1 . . . . 1.3(7) ?
C4 C5 N1 Cu1 . . . . -171.7(4) ?
C2 C1 N1 C5 . . . . -4.5(6) ?
S1 C1 N1 C5 . . . . 173.7(3) ?
C2 C1 N1 Cu1 . . . . 168.8(4) ?
S1 C1 N1 Cu1 . . . . -13.0(5) ?
N1 C1 S1 Cu1 . . . 2_656 -42.6(4) ?
C2 C1 S1 Cu1 . . . 2_656 135.7(3) ?
N1 C1 S1 Cu1 . . . 2_756 100.0(3) ?
C2 C1 S1 Cu1 . . . 2_756 -81.7(4) ?
