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_7217890
_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_moiety         'C18 H27 Br2 Cd N7'
_chemical_formula_sum            'C18 H27 Br2 Cd N7'
_chemical_formula_weight         613.69
_chemical_name_common            'C18 H27 N7 Cd, Br2'
_chemical_name_systematic
;
 tris(3,5-dimethylpyrazol-1-ylmethyl)amine-bis(bromide)cadmium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.550(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5407(3)
_cell_length_b                   11.2858(2)
_cell_length_c                   14.6968(3)
_cell_measurement_reflns_used    5110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.80
_cell_volume                     2226.46(8)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., version 1.171.13.66
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 CrysAlis RED, Oxford Diffraction Ltd., version 1.171.13.66
 Analytical numeric absorption correction using multifaceted
 crystal model based on expresion derived by R.C. Clark & J.S.Reid
 Acta Cryst. A51, 1995, 887-897.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0235P)^2^+0.5239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                4263
_reflns_number_total             5110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra07960d1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7217890