Transition metal complexes with pyrazole-based ligands. XXII. Di-μ-thiocyanato-bis[(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-κ^2^<i>N</i>,<i>N</i>')(thiocyanato-κ<i>N</i>)copper(II)] and a redetermination of bis(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-κ^2^<i>N</i>,<i>N</i>')bis(nitrato-κ<i>O</i>)copper(II)
Bogdanović, Goran A.; Jaćimović, Željko K.; Leovac, Vukadin M.; Acta Crystallographica Section C 61 (2005) m376–m379; doi:10.1107/S0108270105018913

data_2014959
_publ_section_title
;Transition metal complexes with pyrazole-based ligands. XXII.
 Di-\m-thiocyanato-bis[(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-\k^2^<i>N</i>,<i>N</i>')(thiocyanato-\k<i>N</i>)copper(II)]
 and a redetermination of
 bis(3,5-dimethyl-1<i>H</i>-pyrazole-1-carboxamidine-\k^2^<i>N</i>,<i>N</i>')bis(nitrato-\k<i>O</i>)copper(II)
;
_journal_coeditor_code           AV1248
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m376
_journal_page_last               m379
_journal_paper_doi               10.1107/S0108270105018913
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (N O3)2 (C6 H10 N4)2]'
_chemical_formula_moiety         'C12 H20 Cu N10 O6'
_chemical_formula_sum            'C12 H20 Cu N10 O6'
_chemical_formula_weight         463.92
_chemical_name_systematic
;
bis(3,5-dimethyl-1H-pyrazole-1-carboxamidine-\k^2^N,N')bis(nitrato-
\kO)copper(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                76.99(2)
_cell_angle_beta                 75.38(2)
_cell_angle_gamma                86.96(2)
_cell_formula_units_Z            1
_cell_length_a                   5.476(2)
_cell_length_b                   9.379(3)
_cell_length_c                   9.529(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.660
_cell_measurement_theta_min      13.410
_cell_volume                     461.4(3)
_computing_cell_refinement       'Please provide missing details'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'CAMERON (Watkin et al.) and ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'PARST (Nardelli, 1995) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4799
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             239
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.474
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.1115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2311
_reflns_number_total             2691
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1248.cif
_cod_data_source_block           II
_cod_database_code               2014959
_cod_database_fobs_code          2014959