Different Oxidation States of Copper(I, I/II, II) Thiocyanate Complexes Containing 1,2,4-Triazole as a Bridging Ligand: Syntheses, Crystal Structures, and Magnetic Properties of 2-D Polymer CuI(admtrz)SCN, Linear Trinuclear [CuI2CuII(admtrz)6(SCN)2](ClO4)2, and Triangular Trinuclear [CuII3(admtrz)4(SCN)3(μ3-OH)(H2O)](ClO4)2.H2O (admtrz = 4-Amino-3,5-dimethyl-1,2,4-triazole)
Jia-Cheng Liu; Guo; Jin-Shun Huang; Xiao-Zeng You; Inorganic Chemistry 42 (2003) 235–243; doi:10.1021/ic0258173

data_4312888
_publ_section_title
;
 Different Oxidation States of Copper(I, I/II, II) Thiocyanate Complexes
 Containing 1,2,4-Triazole as a Bridging Ligand: Syntheses, Crystal
 Structures, and Magnetic Properties of 2-D Polymer CuI(admtrz)SCN, Linear
 Trinuclear [CuI2CuII(admtrz)6(SCN)2](ClO4)2, and Triangular Trinuclear
 [CuII3(admtrz)4(SCN)3(\m3-OH)(H2O)](ClO4)2.H2O (admtrz =
 4-Amino-3,5-dimethyl-1,2,4-triazole)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              235
_journal_page_last               243
_journal_paper_doi               10.1021/ic0258173
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H16 Cu2 N10 S2'
_chemical_formula_weight         467.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.0221(2)
_cell_length_b                   32.38440(10)
_cell_length_c                   13.5659(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3524.30(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8836
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.704
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+15.5083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                2352
_reflns_number_total             3061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258173_s1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312888