Crystal structure of <i>trans</i>-dichloridobis[<i>N</i>-(5,5-dimethyl-4,5-dihydro-3<i>H</i>-pyrrol-2-yl-κ<i>N</i>)acetamide]palladium(II) dihydrate
Lasri, Jamal; Eltayeb, Naser Eltaher; Haukka, Matti; Babgi, Bandar A.; Acta Crystallographica Section E 73 (2017) 528–530; doi:10.1107/S2056989017003929

data_2242082
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-dichloridobis[<i>N</i>-(5,5-dimethyl-4,5-dihydro-3<i>H</i>-pyrrol-2-yl-\k<i>N</i>)acetamide]palladium(II)
 dihydrate
;
_journal_coeditor_code           RZ5207
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1107/S2056989017003929
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd Cl2 (C8 H14 N2 O)2] , 2H2 O'
_chemical_formula_moiety         'C16 H28 Cl2 N4 O2 Pd, 2(H2 O)'
_chemical_formula_sum            'C16 H32 Cl2 N4 O4 Pd'
_chemical_formula_weight         521.75
_chemical_name_systematic
'<i>trans</i>-Dichloridobis[<i>N</i>-(5,5-dimethyl-4,5-dihydro-3<i>H</i>-pyrrol-2-yl-\k<i>N</i>)acetamide]palladium(II) dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.481(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.945(12)
_cell_length_b                   8.765(6)
_cell_length_c                   16.894(13)
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.46
_cell_volume                     2314(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_publication_material
;
APEX3 (Bruker, 2016) and PLATON (Spek, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS2014/7</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30712
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.927
_diffrn_reflns_theta_min         2.629
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016);
additional spherical absorption correction applied with \m*<i>r</i> =  0.2000
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.6880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3546
_reflns_number_total             4239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5207sup1.cif
_cod_data_source_block           I
_cod_database_code               2242082
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              38047
_shelx_res_checksum              77840
_cod_database_fobs_code 2242082