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#$Date: 2023-05-04 21:56:15 +0300 (Thu, 04 May 2023) $
#$Revision: 282993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/67/7246729.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_7246729
loop_
_publ_author_name
'Coetzee, Stefan'
'Turnbull, Mark M.'
'Landee, Christopher P.'
'Monroe, Jeffrey C.'
'Deumal, Mercè'
'Novoa, Juan J.'
'Rademeyer, Melanie'
_publ_section_title
;
 Satellite ligand effects on magnetic exchange in dimers. A structural,
 magnetic and theoretical investigation of
 Cu₂L₂X₄ (L = methylisothiazolinone and X
 = Cl⁻, Br⁻).
;
_journal_issue                   13
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9176
_journal_page_last               9187
_journal_paper_doi               10.1039/d2cp05629a
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C4 H5 Br2 Cu N O S'
_chemical_formula_sum            'C4 H5 Br2 Cu N O S'
_chemical_formula_weight         338.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-20 deposited with the CCDC.	2023-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9875(2)
_cell_length_b                   15.7850(10)
_cell_length_c                   13.2012(9)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.58
_cell_volume                     825.53(9)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.508
_exptl_absorpt_correction_T_max  0.2602
_exptl_absorpt_correction_T_min  0.1738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.724
_exptl_crystal_description       rod
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.073
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+1.6437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1555
_reflns_number_total             1682
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cp05629a2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246729
_shelx_shelxl_version_number     2018/3
_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Br1 Br 0.99702(8) 0.58796(2) 0.28454(2) 0.01439(11) Uani 1 1 d . . . . .
Br2 Br 0.65800(7) 0.42869(2) 0.42720(2) 0.01198(10) Uani 1 1 d . . . . .
Cu1 Cu 0.65391(10) 0.58147(2) 0.42306(3) 0.01389(12) Uani 1 1 d . . . . .
S1 S 0.7116(2) 0.92889(5) 0.38044(7) 0.01771(19) Uani 1 1 d . . . . .
O1 O 0.7178(6) 0.69973(14) 0.45839(18) 0.0178(5) Uani 1 1 d . . . . .
N1 N 0.8066(7) 0.84113(17) 0.4515(2) 0.0150(6) Uani 1 1 d . . . . .
C2 C 0.4792(8) 0.7862(2) 0.3136(3) 0.0163(7) Uani 1 1 d . . . . .
C3 C 0.4796(8) 0.8690(2) 0.2899(3) 0.0168(7) Uani 1 1 d . . . . .
C4 C 1.0124(10) 0.8456(3) 0.5506(3) 0.0218(8) Uani 1 1 d . . . . .
C1 C 0.6705(8) 0.7687(2) 0.4104(2) 0.0135(7) Uani 1 1 d . . . . .
H3 H 0.363(9) 0.895(2) 0.233(3) 0.010(9) Uiso 1 1 d . . . . .
H2 H 0.353(11) 0.745(3) 0.274(3) 0.029(11) Uiso 1 1 d . . . . .
H4A H 1.083(11) 0.793(3) 0.569(3) 0.031(12) Uiso 1 1 d . . . . .
H4B H 0.895(12) 0.866(3) 0.599(4) 0.045(14) Uiso 1 1 d . . . . .
H4C H 1.175(12) 0.882(3) 0.547(3) 0.032(12) Uiso 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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'
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'
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 Br2 Cu1 94.631(16) . 3_666 ?
O1 Cu1 Br1 94.10(7) . . ?
O1 Cu1 Br2 163.57(7) . . ?
Br1 Cu1 Br2 93.254(17) . . ?
O1 Cu1 Br2 86.21(7) . 3_666 ?
Br1 Cu1 Br2 175.65(2) . 3_666 ?
Br2 Cu1 Br2 85.370(16) . 3_666 ?
N1 S1 C3 90.21(15) . . ?
C1 O1 Cu1 134.7(2) . . ?
C1 N1 C4 123.9(3) . . ?
C1 N1 S1 114.5(2) . . ?
C4 N1 S1 121.6(2) . . ?
C3 C2 C1 112.2(3) . . ?
C3 C2 H2 124(3) . . ?
C1 C2 H2 124(3) . . ?
C2 C3 S1 113.0(3) . . ?
C2 C3 H3 127(2) . . ?
S1 C3 H3 120(2) . . ?
N1 C4 H4A 109(3) . . ?
N1 C4 H4B 111(3) . . ?
H4A C4 H4B 108(4) . . ?
N1 C4 H4C 109(3) . . ?
H4A C4 H4C 114(4) . . ?
H4B C4 H4C 105(4) . . ?
O1 C1 N1 119.8(3) . . ?
O1 C1 C2 130.1(3) . . ?
N1 C1 C2 110.1(3) . . ?
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
Br1 Cu1 2.4073(5) . ?
Br2 Cu1 2.4124(5) . ?
Br2 Cu1 2.4575(5) 3_666 ?
Cu1 O1 1.934(2) . ?
S1 N1 1.692(3) . ?
S1 C3 1.711(4) . ?
O1 C1 1.264(4) . ?
N1 C1 1.352(4) . ?
N1 C4 1.465(4) . ?
C2 C3 1.344(5) . ?
C2 C1 1.438(5) . ?
C2 H2 0.94(4) . ?
C3 H3 0.93(4) . ?
C4 H4A 0.91(5) . ?
C4 H4B 0.89(5) . ?
C4 H4C 0.87(5) . ?
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
_geom_hbond_publ_flag
C3 H3 Br1 0.93(4) 3.11(4) 3.598(3) 114(3) 2_655 yes
C2 H2 Br1 0.94(4) 2.87(4) 3.669(3) 144(3) 1_455 yes
C3 H3 Br1 0.93(4) 3.11(4) 3.598(3) 114(3) 2_655 yes
C3 H3 Br2 0.93(4) 3.05(4) 3.483(3) 110(2) 2_655 yes
C2 H2 Br1 0.94(4) 2.87(4) 3.669(3) 144(3) 1_455 yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 N1 C1 -0.2(3) . . . . ?
C3 S1 N1 C4 -178.6(3) . . . . ?
C1 C2 C3 S1 0.9(4) . . . . ?
N1 S1 C3 C2 -0.4(3) . . . . ?
Cu1 O1 C1 N1 -166.1(2) . . . . ?
Cu1 O1 C1 C2 15.2(5) . . . . ?
C4 N1 C1 O1 0.2(5) . . . . ?
S1 N1 C1 O1 -178.1(2) . . . . ?
C4 N1 C1 C2 179.1(3) . . . . ?
S1 N1 C1 C2 0.8(3) . . . . ?
C3 C2 C1 O1 177.7(3) . . . . ?
C3 C2 C1 N1 -1.0(4) . . . . ?
