Intrinsic Triple-Emitting 2D Copper Thiolate Coordination Polymer as a Ratiometric Thermometer Working over 400 K Range
Veselska, Oleksandra; Podbevsek, Darjan; Ledoux, Gilles; Fateeva, Alexandra; Demessence, Aude; Chem. Commun.  (2017) –; doi:10.1039/C7CC06815H

data_7120830
_publ_section_title
;
 Intrinsic Triple-Emitting 2D Copper Thiolate Coordination Polymer as a
 Ratiometric Thermometer Working over 400 K Range
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06815H
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C8 H7 Cu1 O2 S1'
_chemical_formula_sum            'C8 H7 Cu O2 S'
_chemical_formula_weight         230.75
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2017-08-24 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.343(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9655(5)
_cell_length_b                   19.103(3)
_cell_length_c                   5.2888(9)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     399.96(11)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.081
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1770
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         29.467
_diffrn_reflns_theta_min         4.004
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             232
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.08
_refine_ls_abs_structure_details 'Flack (1983), 601 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1151
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0000230
_refine_ls_shift/su_mean         0.0000030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 134. 151. 81.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2356
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1420
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              -6
_reflns_number_gt                993
_reflns_number_total             1325
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.46
_oxford_diffrn_Wilson_scale      0.58
_oxford_refine_ls_r_factor_ref   0.0633
_oxford_refine_ls_scale          1.580(19)
_oxford_reflns_number_all        1323
_oxford_reflns_threshold_expression_ref I>1.0\s(I)
_cod_data_source_file            c7cc06815h2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 1 n 1 '
_cod_original_formula_sum        'C8 H7 Cu1 O2 S1'
_cod_database_code               7120830
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  52,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) H   ( 122,X'S) H   ( 123,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;