An efficient process to directly convert 1-hydroxymethyl-3,5-dimethylpyrazole to Cd(II) complexes via C-N bond creation: cytotoxicity and factors controlling the structures
Masternak, Joanna; Barszcz, Barbara; Sawka-Dobrowolska, Wanda; Wietrzyk, Joanna; Jezierska, Julia; Milczarek, Magalena; RSC Adv.  (2014) –; doi:10.1039/C4RA07960D

data_7217891
_publ_section_title
;
 An efficient process to directly convert
 1-hydroxymethyl-3,5-dimethylpyrazole to Cd(II) complexes via C-N bond
 creation: cytotoxicity and factors controlling the structures
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA07960D
_journal_year                    2014
_chemical_formula_sum            'C13 H24 Cd Cl4 Cu N4 O3'
_chemical_formula_weight         602.10
_chemical_name_common
;
(bis(3,5-dimethylpyrazol-1-methanol-N,O) -methanol-
copper(ii)) (tetrachloridecadmium(ii))
;
_chemical_name_systematic
;
[bis(3,5-dimethylpyrazol-1-methanol-N,O)
-methanol-copper(II)] [tetrachloridecadmium(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                102.75(3)
_cell_angle_beta                 99.29(3)
_cell_angle_gamma                95.85(3)
_cell_formula_units_Z            2
_cell_length_a                   8.211(2)
_cell_length_b                   8.477(2)
_cell_length_c                   17.260(3)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      0.984
_cell_volume                     1144.5(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14520
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.7662
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0121P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3031
_reflns_number_total             5153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07960d1.cif
_cod_data_source_block           (1)
_cod_original_cell_volume        1144.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217891