Assembling novel Cd(ii) complexes with multidentate nitrogen donor ligands obtained in situ from the system: zerovalent copper, cadmium oxide, 1-hydroxymethyl-3,5-dimethylpyrazole and ammonium thiocyanate.
Barszcz, Barbara; Masternak, Joanna; Sawka-Dobrowolska, Wanda; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5960–5963; doi:10.1039/c3dt32987a

data_7021222
_publ_section_title
;
 Assembling novel Cd(ii) complexes with multidentate nitrogen donor
 ligands obtained in situ from the system: zerovalent copper, cadmium
 oxide, 1-hydroxymethyl-3,5-dimethylpyrazole and ammonium thiocyanate.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5960
_journal_page_last               5963
_journal_paper_doi               10.1039/c3dt32987a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H26 Cd N9 S2'
_chemical_formula_weight         569.05
_chemical_name_common
;((tris(3,5-dimethylpyrazol-1-ylmethyl)amine)-
bis(thiocyanato)cadmium(ii))
;
_chemical_name_systematic
;
[(tris(3,5-dimethylpyrazol-1-ylmethyl)amine)-bis(thiocyanato)cadmium(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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.22(2)
_cell_angle_beta                 89.42(2)
_cell_angle_gamma                84.370(10)
_cell_formula_units_Z            2
_cell_length_a                   8.274(2)
_cell_length_b                   8.407(2)
_cell_length_c                   17.567(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      0.995
_cell_volume                     1194.6(5)
_computing_cell_refinement
;
CrysAlis RED Oxford Diffraction Ltd., version 1.171.13
;
_computing_data_collection
;
CrysAlis CCD Oxford Diffraction Ltd., version 1.171.13
;
_computing_data_reduction
;
CrysAlis RED Oxford Diffraction Ltd., version 1.171.13
;
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS,1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'KM4 CCD kappa-geometry diffractometer'
_diffrn_measurement_method       /w
_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  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17515
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         4.73
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0998P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5085
_reflns_number_total             6021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32987a.txt
_cod_data_source_block           (5)
_cod_original_cell_volume        1194.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7021222