#------------------------------------------------------------------------------
#$Date: 2019-07-10 06:30:08 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233045.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_7233045
loop_
_publ_author_name
'Schlachter, Adrien Camille'
'Bonnot, Antoine'
'Fortin, Daniel'
'Karsenti, Paul-Ludovic'
'Knorr, Michael'
'Harvey, Pierre D.'
_publ_section_title
;
 Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination
 Polymer
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/C9CP02891A
_journal_year                    2019
_chemical_formula_moiety         'C4 H9 Cl Cu S'
_chemical_formula_sum            'C4 H9 Cl Cu S'
_chemical_formula_weight         188.16
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-10-31T13:00:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-05-21 deposited with the CCDC.    2019-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.995(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9401(9)
_cell_length_b                   6.7780(7)
_cell_length_c                   10.9123(11)
_cell_measurement_reflns_used    8996
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.57
_cell_measurement_wavelength     0.71073
_cell_volume                     625.24(11)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      184(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      -0.009197
_diffrn_orient_matrix_UB_12      -0.146767
_diffrn_orient_matrix_UB_13      0.003603
_diffrn_orient_matrix_UB_21      -0.069729
_diffrn_orient_matrix_UB_22      0.014654
_diffrn_orient_matrix_UB_23      0.054871
_diffrn_orient_matrix_UB_31      -0.095118
_diffrn_orient_matrix_UB_32      0.003448
_diffrn_orient_matrix_UB_33      -0.079807
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         2.57
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         10342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.2683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0
_reflns_number_gt                9057
_reflns_number_total             10342
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cp02891a2.cif
_cod_data_source_block           shelx_CCDC4
_cod_original_cell_volume        625.23(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7233045
_shelx_estimated_absorpt_t_min   0.343
_shelx_estimated_absorpt_t_max   0.852
loop_
_symmetry_equiv_pos_as_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
C1 C 0.8455(5) 0.8601(6) 0.0554(4) 0.0119(9) Uani 1 1 d . .
H1A H 0.82847 0.746564 -0.004726 0.014 Uiso 1 1 calc R U
H1B H 0.759955 0.956544 0.016796 0.014 Uiso 1 1 calc R U
C2 C 1.0035(5) 0.9561(6) 0.0652(4) 0.0136(9) Uani 1 1 d . .
H2A H 1.027768 1.061313 0.131715 0.016 Uiso 1 1 calc R U
H2B H 1.088814 0.856307 0.091995 0.016 Uiso 1 1 calc R U
C3 C 1.0104(5) 0.6341(6) 0.2781(4) 0.0139(9) Uani 1 1 d . .
H3A H 1.100955 0.726601 0.299326 0.017 Uiso 1 1 calc R U
H3B H 1.008886 0.573337 0.360188 0.017 Uiso 1 1 calc R U
C4 C 1.0364(5) 0.4737(6) 0.1908(5) 0.0181(10) Uani 1 1 d . .
H4A H 0.943566 0.38725 0.163426 0.027 Uiso 1 1 calc R U
H4B H 1.129969 0.396253 0.23814 0.027 Uiso 1 1 calc R U
H4C H 1.052617 0.533671 0.114405 0.027 Uiso 1 1 calc R U
S1 S 0.82808(12) 0.77383(14) 0.20829(10) 0.0097(2) Uani 1 1 d . .
Cl1 Cl 0.86862(12) 0.86494(16) 0.55199(11) 0.0169(3) Uani 1 1 d . .
Cu1 Cu 0.86716(6) 1.03604(8) 0.35650(5) 0.01457(17) Uani 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 0 '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
C2 C1 S1 115.2(3) . .
C2 C2 C1 110.2(4) 3_775 .
C4 C3 S1 114.2(3) . .
C3 S1 C1 102.6(2) . .
C3 S1 Cu1 104.42(14) . 2_645
C1 S1 Cu1 102.99(14) . 2_645
C3 S1 Cu1 101.11(14) . .
C1 S1 Cu1 110.47(14) . .
Cu1 S1 Cu1 131.75(4) 2_645 .
Cu1 Cl1 Cu1 87.36(4) 3_776 .
S1 Cu1 Cl1 119.13(4) 2_655 3_776
S1 Cu1 S1 112.85(3) 2_655 .
Cl1 Cu1 S1 114.40(4) 3_776 .
S1 Cu1 Cl1 112.95(4) 2_655 .
Cl1 Cu1 Cl1 92.64(4) 3_776 .
S1 Cu1 Cl1 101.58(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.527(6) .
C1 S1 1.822(4) .
C2 C2 1.525(8) 3_775
C3 C4 1.512(6) .
C3 S1 1.824(4) .
S1 Cu1 2.3110(11) 2_645
S1 Cu1 2.3513(11) .
Cl1 Cu1 2.3434(12) 3_776
Cl1 Cu1 2.4244(12) .
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
C1 H1B Cl1 0.99 3 3.910(4) 153.7 2_655
C4 H4B Cl1 0.98 2.89 3.509(5) 121.9 3_766
C1 H1B Cl1 0.99 3 3.910(4) 153.7 2_655
C4 H4B Cl1 0.98 2.89 3.509(5) 121.9 3_766
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_4
S1 C1 C2 C2 -173.2(4) 3_775
C4 C3 S1 C1 -54.9(3) .
C4 C3 S1 Cu1 52.3(3) 2_645
C4 C3 S1 Cu1 -169.0(3) .
C2 C1 S1 C3 -48.9(3) .
C2 C1 S1 Cu1 -157.1(3) 2_645
C2 C1 S1 Cu1 58.2(3) .
