1 : 1 complexes of silver(i) thiocyanate with (substituted) thiourea ligands
Bowmaker, Graham A.; Pakawatchai, Chaveng; Saithong, Saowanit; Skelton, Brian W.; White, Allan H.; Dalton Transactions  (2009) 2588–2598; doi:10.1039/b819096h

data_7000923
_publ_section_title
;
 1&#x2009;:&#x2009;1 complexes of silver(i) thiocyanate with
 (substituted) thiourea ligands
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2588
_journal_page_last               2598
_journal_paper_doi               10.1039/b819096h
_journal_year                    2009
_chemical_formula_moiety         'C7 H12 Ag N5 S3'
_chemical_formula_sum            'C7 H12 Ag N5 S3'
_chemical_formula_weight         370.27
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-05-23T10:48:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                91.307(3)
_cell_angle_beta                 97.162(3)
_cell_angle_gamma                102.787(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7492(2)
_cell_length_b                   8.8638(3)
_cell_length_c                   11.7894(4)
_cell_measurement_reflns_used    10208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.3672
_cell_measurement_theta_min      2.8464
_cell_volume                     580.52(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1115980494
_diffrn_orient_matrix_UB_12      0.0371707873
_diffrn_orient_matrix_UB_13      0.0320607308
_diffrn_orient_matrix_UB_21      0.0256321613
_diffrn_orient_matrix_UB_22      -0.0732500822
_diffrn_orient_matrix_UB_23      0.011281245
_diffrn_orient_matrix_UB_31      0.0565960594
_diffrn_orient_matrix_UB_32      0.002136948
_diffrn_orient_matrix_UB_33      -0.0502209554
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21145
_diffrn_reflns_theta_full        33.3
_diffrn_reflns_theta_max         34.54
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.78
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3729
_reflns_number_total             4728
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b819096h.txt
_cod_data_source_block           gab822
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7000923