#------------------------------------------------------------------------------
#$Date: 2019-07-10 06:30:08 +0300 (Wed, 10 Jul 2019) $
#$Revision: 216916 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233046.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_7233046
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             2018-10-31T09:00:25-00:00
_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                 109.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9360(9)
_cell_length_b                   6.7693(7)
_cell_length_c                   10.9057(11)
_cell_measurement_reflns_used    9076
_cell_measurement_temperature    151(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.57
_cell_measurement_wavelength     0.71073
_cell_volume                     623.72(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      151(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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      -0.008951
_diffrn_orient_matrix_UB_12      -0.146969
_diffrn_orient_matrix_UB_13      0.003761
_diffrn_orient_matrix_UB_21      -0.070007
_diffrn_orient_matrix_UB_22      0.014612
_diffrn_orient_matrix_UB_23      0.054695
_diffrn_orient_matrix_UB_31      -0.095017
_diffrn_orient_matrix_UB_32      0.003079
_diffrn_orient_matrix_UB_33      -0.080001
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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            10303
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.571
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.131
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.611
_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    2.004
_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         0.825
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.2749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0
_reflns_number_gt                9122
_reflns_number_total             10303
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cp02891a2.cif
_cod_data_source_block           shelx_CCDC5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7233046
_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 0.8454(5) 0.8599(6) 0.0552(4) 0.0100(9) Uani 1 1 d . .
H1A H 0.82808 0.746379 -0.005019 0.012 Uiso 1 1 calc R U
H1B H 0.759949 0.956775 0.016799 0.012 Uiso 1 1 calc R U
C2 C 1.0036(5) 0.9556(6) 0.0652(4) 0.0120(9) Uani 1 1 d . .
H2A H 1.028269 1.060475 0.132102 0.014 Uiso 1 1 calc R U
H2B H 1.088715 0.855322 0.09161 0.014 Uiso 1 1 calc R U
C3 C 1.0104(5) 0.6338(6) 0.2781(4) 0.0111(9) Uani 1 1 d . .
H3A H 1.101027 0.726455 0.299168 0.013 Uiso 1 1 calc R U
H3B H 1.009171 0.573085 0.360355 0.013 Uiso 1 1 calc R U
C4 C 1.0364(5) 0.4725(6) 0.1905(5) 0.0151(10) Uani 1 1 d . .
H4A H 0.943008 0.386753 0.162467 0.023 Uiso 1 1 calc R U
H4B H 1.129365 0.394077 0.238072 0.023 Uiso 1 1 calc R U
H4C H 1.053543 0.532464 0.114375 0.023 Uiso 1 1 calc R U
S1 S 0.82816(12) 0.77336(15) 0.20843(10) 0.0081(2) Uani 1 1 d . .
Cl1 Cl 0.86855(12) 0.86516(16) 0.55206(11) 0.0141(3) Uani 1 1 d . .
Cu1 Cu 0.86710(6) 1.03563(8) 0.35631(5) 0.01187(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 115.1(3) . .
C2 C2 C1 110.1(5) 3_775 .
C4 C3 S1 114.2(3) . .
C3 S1 C1 102.6(2) . .
C3 S1 Cu1 104.49(14) . 2_645
C1 S1 Cu1 102.98(14) . 2_645
C3 S1 Cu1 101.14(15) . .
C1 S1 Cu1 110.41(14) . .
Cu1 S1 Cu1 131.72(4) 2_645 .
Cu1 Cl1 Cu1 87.40(4) 3_776 .
S1 Cu1 Cl1 119.15(4) 2_655 3_776
S1 Cu1 S1 112.89(3) 2_655 .
Cl1 Cu1 S1 114.40(4) 3_776 .
S1 Cu1 Cl1 112.83(4) 2_655 .
Cl1 Cu1 Cl1 92.60(4) 3_776 .
S1 Cu1 Cl1 101.67(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.526(6) .
C1 S1 1.823(4) .
C2 C2 1.526(8) 3_775
C3 C4 1.518(6) .
C3 S1 1.821(4) .
S1 Cu1 2.3088(11) 2_645
S1 Cu1 2.3470(11) .
Cl1 Cu1 2.3435(12) 3_776
Cl1 Cu1 2.4231(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 2.99 3.907(4) 153.9 2_655
C4 H4B Cl1 0.98 2.88 3.504(5) 122.4 3_766
C1 H1B Cl1 0.99 2.99 3.907(4) 153.9 2_655
C4 H4B Cl1 0.98 2.88 3.504(5) 122.4 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 -173.0(4) 3_775
C4 C3 S1 C1 -55.0(3) .
C4 C3 S1 Cu1 52.2(3) 2_645
C4 C3 S1 Cu1 -169.1(3) .
C2 C1 S1 C3 -48.7(3) .
C2 C1 S1 Cu1 -157.0(3) 2_645
C2 C1 S1 Cu1 58.4(3) .
