The luminescence properties of linear vs. kinked aurophilic 1-D chains of bis(dithiocarbamato)gold(I) dimers
Ryan J. Roberts; Nicolas Belanger-Desmarais; Christian Reber; Daniel B. Leznoff; Chem.Commun. 50 (2014) 3148–; doi:10.1039/c3cc47944g

data_7112090
_publ_section_title
;
 The luminescence properties of linear vs. kinked aurophilic 1-D chains of
 bis(dithiocarbamato)gold(I) dimers
;
_journal_name_full               Chem.Commun.
_journal_page_first              3148
_journal_paper_doi               10.1039/c3cc47944g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H30 N P2, C11 H8 N3 S2'
_chemical_formula_sum            'C47 H38 N4 P2 S2'
_chemical_formula_weight         784.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.7150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6667(2)
_cell_length_b                   15.4415(2)
_cell_length_c                   17.7248(2)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    293
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.41
_cell_volume                     4084.61(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.024
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52616
_diffrn_reflns_theta_full        26.727
_diffrn_reflns_theta_max         26.727
_diffrn_reflns_theta_min         1.364
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.172
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0006365
_refine_ls_structure_factor_coef F
_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: 
 0.155 0.138 0.597E-01 0.127E-01 0.317E-02 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0554
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0380
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                7278
_reflns_number_total             8647
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.95
_oxford_diffrn_Wilson_scale      13.27
_oxford_refine_ls_r_factor_ref   0.0367
_oxford_refine_ls_scale          0.09434(9)
_oxford_reflns_number_all        8647
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            c3cc47944g.txt
_cod_data_source_block           PPNdopdtc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               7112090