Studies of structural diversity due to inter-/intra-molecular hydrogen bonding and photoluminescent properties in thiocarboxylate Cu(I) and Ag(I) complexes
Singh, Suryabhan; Bhattacharya, Subrato; RSC Adv.  (2014) –; doi:10.1039/C4RA07883G

data_7218254
_publ_section_title
;
 Studies of structural diversity due to inter-/intra-molecular hydrogen
 bonding and photoluminescent properties in thiocarboxylate Cu(I) and
 Ag(I) complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07883G
_journal_year                    2014
_chemical_formula_sum            'C48 H40 Cu4 N4 O4 S12'
_chemical_formula_weight         1375.88
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.590(5)
_cell_angle_beta                 83.221(5)
_cell_angle_gamma                86.617(5)
_cell_formula_units_Z            1
_cell_length_a                   8.553(5)
_cell_length_b                   11.605(5)
_cell_length_c                   14.138(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1380.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10987
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method 'Chloroform and toluene'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                3091
_reflns_number_total             6259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07883g2.cif
_cod_data_source_block           cutba-mt3
_cod_database_code               7218254