#------------------------------------------------------------------------------
#$Date: 2021-07-08 07:38:30 +0300 (Thu, 08 Jul 2021) $
#$Revision: 267366 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243166.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_7243166
loop_
_publ_author_name
'Bernabé Vírseda, Ignacio'
'Siddiqui, Shiraz Ahmed'
'Prado-Roller, Alexander'
'Eisterer, Michael'
'Shiozawa, Hidetsugu'
_publ_section_title
;
 Crystal engineering with copper and melamine
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23943
_journal_page_last               23947
_journal_paper_doi               10.1039/D1RA02903G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C4 H12 Cl2 Cu O2 S2'
_chemical_formula_sum            'C4 H12 Cl2 Cu O2 S2'
_chemical_formula_weight         290.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-01-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-10 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9376(3)
_cell_length_b                   11.4925(4)
_cell_length_c                   11.3612(4)
_cell_measurement_reflns_used    4738
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.031
_cell_measurement_theta_min      3.131
_cell_volume                     1036.40(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6336
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'Sealed xray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.979
_exptl_absorpt_correction_T_max  0.2650
_exptl_absorpt_correction_T_min  0.2120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0367 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0199
_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)+(0.0212P)²+0.3233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1469
_reflns_number_total             1587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra02903g3.cif
_cod_data_source_block           hide_cu4m1_dsom_010920_pnma
_cod_database_code               7243166
_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   0.664
_shelx_estimated_absorpt_t_min   0.587
_shelx_res_file
;
TITL HIDE_CU4M1_DSoM_010920_Pnma in Pnma #62
    hide_cu4m1_dsom_010920_pnma.res
    created by SHELXL-2018/3 at 06:14:29 on 22-Jan-2021
REM reset to Pnma #62
CELL 0.71073 7.9376 11.4925 11.3612 90 90 90
ZERR 4 0.0003 0.0004 0.0004 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM -X,0.5+Y,-Z
SFAC C H Cl Cu O S
UNIT 16 48 8 4 8 8

L.S. 4 0 0
PLAN  3
SIZE 0.15 0.2 0.2
TEMP -173.15
CONF
BOND
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\HIDE_CU4M1_DSoM_010920_Pnma.hkl">
REM </olex2.extras>

WGHT    0.021200    0.323300
FVAR       0.14114
CU1   4    0.176436    0.750000    0.861393    10.50000    0.00985    0.00626 =
         0.00868    0.00000   -0.00152    0.00000
S1    6    0.319766    0.517377    0.924706    11.00000    0.00968    0.00782 =
         0.01027    0.00025   -0.00160    0.00030
CL1   3    0.198755    0.750000    1.062500    10.50000    0.01681    0.01254 =
         0.00864    0.00000    0.00056    0.00000
CL2   3   -0.001563    0.750000    0.702060    10.50000    0.01057    0.01096 =
         0.01277    0.00000   -0.00420    0.00000
O1    5    0.182134    0.580146    0.852766    11.00000    0.01187    0.00757 =
         0.01453    0.00079   -0.00428    0.00075
C2    1    0.412094    0.420565    0.821033    11.00000    0.01759    0.01531 =
         0.01497   -0.00352   -0.00085    0.00511
AFIX 137
H2A   2    0.323183    0.376600    0.780982    11.00000   -1.50000
H2B   2    0.487441    0.366516    0.862022    11.00000   -1.50000
H2C   2    0.476538    0.465226    0.762961    11.00000   -1.50000
AFIX   0
C1    1    0.205899    0.416422    1.013038    11.00000    0.01531    0.01809 =
         0.01912    0.00856    0.00091   -0.00036
AFIX 137
H1A   2    0.138316    0.458818    1.071106    11.00000   -1.50000
H1B   2    0.285220    0.364990    1.053813    11.00000   -1.50000
H1C   2    0.131488    0.369892    0.962814    11.00000   -1.50000
AFIX   0
HKLF 4




REM  HIDE_CU4M1_DSoM_010920_Pnma in Pnma #62
REM wR2 = 0.049457, GooF = S = 1.09332, Restrained GooF = 1.09332 for all data
REM R1 = 0.019925 for 1469 Fo > 4sig(Fo) and 0.022291 for all 1587 data
REM 57 parameters refined using 0 restraints

END

WGHT      0.0212      0.3234

REM Highest difference peak  0.428,  deepest hole -0.573,  1-sigma level  0.092
Q1    1   0.3713  0.4655  0.8680  11.00000  0.05    0.43
Q2    1   0.2604  0.4627  0.9762  11.00000  0.05    0.40
Q3    1   0.3355  0.7500  0.8658  10.50000  0.05    0.39
;
_shelx_res_checksum              67626
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Cu1 Cu 0.17644(3) 0.750000 0.86139(2) 0.00826(7) Uani 1 2 d S T P . .
S1 S 0.31977(4) 0.51738(3) 0.92471(3) 0.00926(8) Uani 1 1 d . . . . .
Cl1 Cl 0.19875(6) 0.750000 1.06250(4) 0.01266(9) Uani 1 2 d S T P . .
Cl2 Cl -0.00156(5) 0.750000 0.70206(4) 0.01143(9) Uani 1 2 d S T P . .
O1 O 0.18213(11) 0.58015(8) 0.85277(8) 0.01132(18) Uani 1 1 d . . . . .
C2 C 0.41209(17) 0.42056(11) 0.82103(12) 0.0160(3) Uani 1 1 d . . . . .
H2A H 0.323183 0.376600 0.780982 0.024 Uiso 1 1 calc R U . . .
H2B H 0.487441 0.366516 0.862022 0.024 Uiso 1 1 calc R U . . .
H2C H 0.476538 0.465226 0.762961 0.024 Uiso 1 1 calc R U . . .
C1 C 0.20590(17) 0.41642(13) 1.01304(13) 0.0175(3) Uani 1 1 d . . . . .
H1A H 0.138316 0.458818 1.071106 0.026 Uiso 1 1 calc R U . . .
H1B H 0.285220 0.364990 1.053813 0.026 Uiso 1 1 calc R U . . .
H1C H 0.131488 0.369892 0.962814 0.026 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.00985(11) 0.00626(11) 0.00868(11) 0.000 -0.00152(7) 0.000
S1 0.00968(14) 0.00782(14) 0.01027(14) 0.00025(10) -0.00160(10) 0.00030(9)
Cl1 0.0168(2) 0.01254(19) 0.00864(17) 0.000 0.00056(14) 0.000
Cl2 0.01057(18) 0.01096(18) 0.01277(18) 0.000 -0.00420(14) 0.000
O1 0.0119(4) 0.0076(4) 0.0145(4) 0.0008(3) -0.0043(3) 0.0008(3)
C2 0.0176(6) 0.0153(6) 0.0150(6) -0.0035(5) -0.0009(5) 0.0051(5)
C1 0.0153(6) 0.0181(7) 0.0191(6) 0.0086(5) 0.0009(5) -0.0004(5)
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'
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'
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
Cl1 Cu1 Cl2 101.317(16) . 6_657 ?
Cl1 Cu1 Cl2 146.461(18) . . ?
Cl2 Cu1 Cl2 112.222(10) . 6_657 ?
O1 Cu1 Cl1 92.76(3) 8_575 . ?
O1 Cu1 Cl1 92.76(3) . . ?
O1 Cu1 Cl2 87.94(3) 8_575 6_657 ?
O1 Cu1 Cl2 87.94(3) . 6_657 ?
O1 Cu1 Cl2 88.55(3) 8_575 . ?
O1 Cu1 Cl2 88.55(3) . . ?
O1 Cu1 O1 173.67(5) . 8_575 ?
O1 S1 C2 103.50(6) . . ?
O1 S1 C1 104.11(6) . . ?
C2 S1 C1 100.07(7) . . ?
Cu1 Cl2 Cu1 143.72(2) . 6_557 ?
S1 O1 Cu1 117.16(5) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
Cu1 Cl1 2.2917(5) . ?
Cu1 Cl2 2.6557(5) 6_657 ?
Cu1 Cl2 2.2963(4) . ?
Cu1 O1 1.9550(10) . ?
Cu1 O1 1.9551(10) 8_575 ?
S1 O1 1.5433(9) . ?
S1 C2 1.7783(13) . ?
S1 C1 1.7805(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
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
C2 S1 O1 Cu1 -130.42(6) . . . . ?
C1 S1 O1 Cu1 125.36(7) . . . . ?
