{Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}chloropalladium(II) chloride dihydrate
Mendoza, María de los Angeles; Bernès, Sylvain; Mendoza-Díaz, Guillermo; Acta Crystallographica Section E 62 (2006) m2934–m2936; doi:10.1107/S1600536806041985

data_2210890
_publ_section_title
;{Bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}chloropalladium(II)
 chloride dihydrate
;
_journal_coeditor_code           BR2016
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2934
_journal_page_last               m2936
_journal_paper_doi               10.1107/S1600536806041985
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Cl (C14 H23 N5)] Cl, 2H2 O'
_chemical_formula_moiety         'C14 H23 Cl N5 Pd +, Cl -, 2H2 O'
_chemical_formula_sum            'C14 H27 Cl2 N5 O2 Pd'
_chemical_formula_weight         474.71
_chemical_name_systematic
;Chloro{bis[2-(3,5-dimethylpyrazol-1-yl)ethyl]amine-\k^3^N,N',N''}palladium(II)
chloride
 dihydrate
;
_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           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 109.607(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0061(10)
_cell_length_b                   22.6390(19)
_cell_length_c                   11.8202(8)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      4.60
_cell_volume                     2018.2(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
SHELXTL-Plus, MERCURY (Version 1.4.1; Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6611
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.470
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4070
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0268
_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^)+(0.039P)^2^+1.5198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                3591
_reflns_number_total             4070
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2210890
_cod_database_fobs_code          2210890