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_4312890
_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            'C19 H37 Cl2 Cu3 N19 O11 S3'
_chemical_formula_weight         1065.38
_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                   21.501(3)
_cell_length_b                   18.3820(18)
_cell_length_c                   21.526(2)
_cell_measurement_temperature    293(2)
_cell_volume                     8507.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Rigaku RAXISCS3 100x100 IP-Mo'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1064
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8882
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.773
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         8882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1522
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                3304
_reflns_number_total             8882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258173_s3.cif
_cod_data_source_block           compound3
_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_original_cell_volume        8507.8(15)
_cod_database_code               4312890