<i>cis</i>-Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)ethanamine-κ<i>N</i>]palladium(II) dichloromethane monosolvate
Obuah, Collins; Darkwa, James; Muller, Alfred; Acta Crystallographica Section E 68 (2012) m1103–; doi:10.1107/S1600536812032308

data_2235753
_publ_section_title
;
 <i>cis</i>-Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)ethanamine-\k<i>N</i>]palladium(II)
 dichloromethane monosolvate
;
_journal_coeditor_code           BT5968
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1103
_journal_paper_doi               10.1107/S1600536812032308
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pd Cl2 (C7 H13 N3)], C H2 Cl2'
_chemical_formula_moiety         'C7 H13 Cl2 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C8 H15 Cl4 N3 Pd'
_chemical_formula_weight         401.43
_chemical_name_systematic
;
<i>cis</i>-Dichlorido[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-
\k<i>N</i>^2^)ethanamine-\k<i>N</i>]palladium(II) dichloromethane monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9415(11)
_cell_length_b                   11.4320(10)
_cell_length_c                   10.5901(10)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.48
_cell_volume                     1434.7(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K KappaCCD
;
_diffrn_measurement_method       '\w & \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18522
_diffrn_reflns_theta_full        28.4
_diffrn_reflns_theta_max         28.4
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.6222
_exptl_absorpt_correction_T_min  0.5737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.284
_refine_diff_density_min         -1.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3582
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+4.6095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                3373
_reflns_number_total             3582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt5968.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235753
_cod_database_fobs_code          2235753