<i>trans</i>-Bis[3,5-bis(trifluoromethyl)-1<i>H</i>-pyrazole-κ<i>N</i>^2^]dichloropalladium(II) monohydrate
Spencer, Lara C.; Guzei, Ilia A.; Ojwach, Stephen O.; Darkwa, James; Acta Crystallographica Section C 62 (2006) m421–m423; doi:10.1107/S0108270106025030

data_2015552
_publ_section_title
;<i>trans</i>-Bis[3,5-bis(trifluoromethyl)-1<i>H</i>-pyrazole-\k<i>N</i>^2^]dichloropalladium(II)
 monohydrate
;
_journal_coeditor_code           GA3015
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m421
_journal_page_last               m423
_journal_paper_doi               10.1107/S0108270106025030
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd Cl2 (C5 H2 F6 N2)2], H2 O'
_chemical_formula_moiety         'C10 H4 Cl2 F12 N4 Pd, H2 O'
_chemical_formula_sum            'C10 H6 Cl2 F12 N4 O Pd'
_chemical_formula_weight         603.49
_chemical_name_systematic
;
<i>trans</i>-Bis[3,5-bis(trifluoromethyl)-1H-pyrazole-
\kN^2^]dichloropalladium(II) monohydrate
;
_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                 96.4800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5046(5)
_cell_length_b                   8.1964(3)
_cell_length_c                   18.3119(7)
_cell_measurement_reflns_used    10709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3944
_cell_measurement_theta_min      2.2387
_cell_volume                     1864.85(12)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD 1000 area-detector'
_diffrn_measurement_method       '0.30\% \w'
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15027
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.7857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                3582
_reflns_number_total             3807
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2yn      '
_cod_original_sg_symbol_H-M      'P 1 21/n 1  '
_cod_database_code               2015552
_cod_database_fobs_code          2015552