Unusual Triplet-Triplet Annihilation in a 3D Copper Chloride Coordination Polymer
Schlachter, Adrien Camille; Bonnot, Antoine; Fortin, Daniel; Karsenti, Paul-Ludovic; Knorr, Michael; Harvey, Pierre D.; Physical Chemistry Chemical Physics  (2019) –; doi:10.1039/C9CP02891A

data_7233047
_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             2018-11-08T11:55:25-00:00
_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                 108.967(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9479(8)
_cell_length_b                   6.7968(6)
_cell_length_c                   10.9255(10)
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.57
_cell_measurement_wavelength     0.71073
_cell_volume                     628.38(10)
_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      250(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      0.028956
_diffrn_orient_matrix_UB_12      0.134329
_diffrn_orient_matrix_UB_13      -0.022146
_diffrn_orient_matrix_UB_21      0.043115
_diffrn_orient_matrix_UB_22      -0.058634
_diffrn_orient_matrix_UB_23      -0.065541
_diffrn_orient_matrix_UB_31      -0.10615
_diffrn_orient_matrix_UB_32      0.012827
_diffrn_orient_matrix_UB_33      -0.067683
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0417
_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            10401
_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         26.442
_diffrn_reflns_theta_min         2.568
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.1
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.656
_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    1.989
_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         0.55
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     66
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0324
_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/[\s^2^(Fo^2^)+(0.0037P)^2^+2.0034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0
_reflns_number_gt                9129
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp02891a2.cif
_cod_data_source_block           shelx_CCDC6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7233047
_shelx_estimated_absorpt_t_min   0.345
_shelx_estimated_absorpt_t_max   0.853