Shedding light on an ultra-bright photoluminescent lamellar gold thiolate coordination polymer [Au(p-SPhCO2Me)]n.
Lavenn, Christophe; Guillou, Nathalie; Monge, Miguel; Podbevšek, Darjan; Ledoux, Gilles; Fateeva, Alexandra; Demessence, Aude; Chemical communications (Cambridge, England) 52 (2016) 9063–9066; doi:10.1039/c5cc10448c

data_7118776
_publ_section_title
;
 Shedding light on an ultra-bright photoluminescent lamellar gold thiolate
 coordination polymer [Au(p-SPhCO2Me)]n.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9063
_journal_page_last               9066
_journal_paper_doi               10.1039/c5cc10448c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C16 H14 O4 S2'
_chemical_formula_sum            'C16 H14 O4 S2'
_chemical_formula_weight         334.42
_chemical_name_systematic        (SPhCO2Me)2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-12-10 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.997(5)
_cell_angle_beta                 85.946(5)
_cell_angle_gamma                75.915(6)
_cell_formula_units_Z            2
_cell_length_a                   5.9165(4)
_cell_length_b                   7.6653(5)
_cell_length_c                   17.8190(10)
_cell_measurement_reflns_used    3851
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.5800
_cell_measurement_theta_min      5.0070
_cell_volume                     771.57(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_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      150
_diffrn_detector_area_resol_mean 10.4678
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8184
_diffrn_reflns_theta_full        66.690
_diffrn_reflns_theta_max         66.700
_diffrn_reflns_theta_min         5.043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9835
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0007521
_refine_ls_shift/su_mean         0.0000309
_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: 
 845. 0.128E+04 659. 177. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0633
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0633
_reflns_limit_h_max              7
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -8
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2401
_reflns_number_total             2691
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.95
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0400
_oxford_refine_ls_scale          7.92(13)
_oxford_reflns_number_all        2691
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c5cc10448c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7118775--7118776.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7118776
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) H   ( 113,X'S) H   ( 112,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) H   ( 213,X'S) H   ( 212,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                                                                             
;