{Bis[2-(3,5-dimethylpyrazol-1-yl-κ<i>N</i>^2^)ethyl]amine-κ<i>N</i>}chloridopalladium(II) chloride 0.25-hydrate
Guzei, Ilia A.; Spencer, Lara C.; Miti, Nangamso; Darkwa, James; Acta Crystallographica Section E 66 (2010) m1243–; doi:10.1107/S1600536810035427

data_2228012
_publ_section_title
;
 {Bis[2-(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)ethyl]amine-\k<i>N</i>}chloridopalladium(II)
 chloride 0.25-hydrate
;
_journal_coeditor_code           SU2207
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1243
_journal_paper_doi               10.1107/S1600536810035427
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd Cl (C14 H23 N5)] Cl, 0.25H2 O'
_chemical_formula_moiety         'C14 H23.50 Cl N5 Pd +, Cl -, 0.25(H2 O)'
_chemical_formula_sum            'C14 H23.5 Cl2 N5 O0.25 Pd'
_chemical_formula_weight         443.68
_chemical_name_systematic
;
{Bis[2-(3,5-dimethylpyrazol-1-yl-\k<i>N</i>^2^)ethyl]amine-
\k<i>N</i>}chloridopalladium(II) chloride 0.25-hydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5995(8)
_cell_length_b                   12.4740(9)
_cell_length_c                   13.8168(10)
_cell_measurement_reflns_used    11031
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.21
_cell_volume                     1799.8(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2009)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer (Guzei, 2007)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and FCF_filter (Guzei, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker CCD 1000 area-detector'
_diffrn_measurement_method       '0.30\% \w and 0.4 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26455
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7858
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     691
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0271P)^2^+0.7513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                4450
_reflns_number_total             5182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2207.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H23.50 Cl2 N5 O0.25 Pd'
_cod_database_code               2228012
_cod_database_fobs_code          2228012