#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:26:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/30/7243032.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_7243032
loop_
_publ_author_name
'Gómez-Paz, Olaya'
'Carballo, Rosa'
'Lago, Ana B.'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 Polymorphism in a two-dimensional copper(i) metal--organic framework with
 the ligand bis(4-pyridylthio)methane
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4658
_journal_page_last               4666
_journal_paper_doi               10.1039/D1CE00461A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C11 H9 Cl Cu N2 S2'
_chemical_formula_sum            'C11 H9 Cl Cu N2 S2'
_chemical_formula_weight         332.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-12-22 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0329(7)
_cell_length_b                   12.4106(6)
_cell_length_c                   14.8895(8)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.27
_cell_volume                     2406.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      276(2)
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20532
_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         28.350
_diffrn_reflns_theta_min         2.267
_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.037
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+15.4970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2551
_reflns_number_total             3003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00461a3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Monoclinic' was
changed to 'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7243030--7243032.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243032
_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_min   0.918
_shelx_estimated_absorpt_t_max   0.957
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.04580(2) 0.01578(2) 0.09260(2) 0.01065(9) Uani 1 1 d . . . . .
Cl1 Cl -0.13789(4) -0.03129(4) 0.04839(4) 0.01022(12) Uani 1 1 d . . . . .
S1 S 0.04063(4) -0.46916(4) 0.38223(4) 0.01010(13) Uani 1 1 d . . . . .
S2 S 0.21227(4) -0.44791(5) 0.24894(4) 0.01047(13) Uani 1 1 d . . . . .
N1 N 0.02629(15) 0.17043(15) 0.12207(13) 0.0092(4) Uani 1 1 d . . . . .
N2 N 0.10570(14) -0.11946(15) 0.14349(13) 0.0082(4) Uani 1 1 d . . . . .
C1 C 0.09425(18) 0.24527(19) 0.09681(16) 0.0103(4) Uani 1 1 d . . . . .
H1 H 0.1570 0.2217 0.0769 0.012 Uiso 1 1 calc R U . . .
C2 C -0.07625(18) -0.64526(18) 0.40124(16) 0.0096(4) Uani 1 1 d . . . . .
H2 H -0.1265 -0.5969 0.4179 0.012 Uiso 1 1 calc R U . . .
C3 C 0.01882(17) -0.60804(18) 0.37387(15) 0.0081(4) Uani 1 1 d . . . . .
C4 C 0.08837(17) -0.68439(18) 0.34375(15) 0.0089(4) Uani 1 1 d . . . . .
H4 H 0.1510 -0.6628 0.3221 0.011 Uiso 1 1 calc R U . . .
C5 C -0.06268(17) 0.20720(18) 0.15342(16) 0.0094(4) Uani 1 1 d . . . . .
C6 C 0.17591(18) -0.45488(19) 0.36467(16) 0.0105(4) Uani 1 1 d . . . . .
H6A H 0.2115 -0.5153 0.3931 0.013 Uiso 1 1 calc R U . . .
H6B H 0.2000 -0.3900 0.3952 0.013 Uiso 1 1 calc R U . . .
C7 C 0.16895(16) -0.32028(17) 0.21338(16) 0.0080(4) Uani 1 1 d . . . . .
C8 C 0.16410(17) -0.30088(18) 0.12095(16) 0.0092(4) Uani 1 1 d . . . . .
H8 H 0.1824 -0.3545 0.0811 0.011 Uiso 1 1 calc R U . . .
C9 C 0.13178(17) -0.20118(18) 0.08914(16) 0.0095(4) Uani 1 1 d . . . . .
H9 H 0.1278 -0.1899 0.0273 0.011 Uiso 1 1 calc R U . . .
C10 C 0.11359(17) -0.13827(18) 0.23246(16) 0.0092(4) Uani 1 1 d . . . . .
H10 H 0.0980 -0.0823 0.2711 0.011 Uiso 1 1 calc R U . . .
C11 C 0.14351(17) -0.23608(19) 0.27012(16) 0.0091(4) Uani 1 1 d . . . . .
H11 H 0.1465 -0.2453 0.3322 0.011 Uiso 1 1 calc R 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'
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
N2 Cu1 N1 141.57(8) . . ?
N2 Cu1 Cl1 101.10(6) . 5 ?
N1 Cu1 Cl1 100.60(6) . 5 ?
N2 Cu1 Cl1 104.84(6) . . ?
N1 Cu1 Cl1 98.74(6) . . ?
Cl1 Cu1 Cl1 106.687(19) 5 . ?
N2 Cu1 Cu1 112.10(6) . 5 ?
N1 Cu1 Cu1 106.33(6) . 5 ?
Cl1 Cu1 Cu1 54.148(16) 5 5 ?
Cl1 Cu1 Cu1 52.539(15) . 5 ?
Cu1 Cl1 Cu1 73.313(19) 5 . ?
C3 S1 C6 104.08(11) . . ?
C7 S2 C6 103.66(11) . . ?
C1 N1 C5 116.7(2) . . ?
C1 N1 Cu1 120.77(16) . . ?
C5 N1 Cu1 121.57(16) . . ?
C10 N2 C9 116.7(2) . . ?
C10 N2 Cu1 122.28(15) . . ?
C9 N2 Cu1 120.72(16) . . ?
N1 C1 C2 123.9(2) . 2_565 ?
C1 C2 C3 119.0(2) 2_545 . ?
C4 C3 C2 117.7(2) . . ?
C4 C3 S1 125.75(17) . . ?
C2 C3 S1 116.57(17) . . ?
C5 C4 C3 119.1(2) 2_545 . ?
N1 C5 C4 123.4(2) . 2_565 ?
S1 C6 S2 116.22(13) . . ?
C11 C7 C8 117.8(2) . . ?
C11 C7 S2 125.16(18) . . ?
C8 C7 S2 116.94(17) . . ?
C9 C8 C7 119.4(2) . . ?
N2 C9 C8 123.2(2) . . ?
N2 C10 C11 124.0(2) . . ?
C10 C11 C7 118.8(2) . . ?
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 N2 1.9871(19) . ?
Cu1 N1 1.9877(19) . ?
Cu1 Cl1 2.4711(6) 5 ?
Cu1 Cl1 2.5233(6) . ?
Cu1 Cu1 2.9821(6) 5 ?
Cl1 Cu1 2.4711(6) 5 ?
S1 C3 1.750(2) . ?
S1 C6 1.802(2) . ?
S2 C7 1.756(2) . ?
S2 C6 1.809(2) . ?
N1 C1 1.348(3) . ?
N1 C5 1.348(3) . ?
N2 C10 1.345(3) . ?
N2 C9 1.350(3) . ?
C1 C2 1.379(3) 2_565 ?
C2 C1 1.379(3) 2_545 ?
C2 C3 1.400(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.388(3) 2_545 ?
C5 C4 1.388(3) 2_565 ?
C7 C11 1.393(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.384(3) . ?
C10 C11 1.386(3) . ?
