Chlorido{1-[2-(ethylsulfonyl)phenyldiazenyl]-4-methoxy-2-naphthyl-κ^3^<i>C</i>,<i>N</i>,<i>O</i>}palladium(II) sesquihydrate
Chhetri, Satyadeep Singh; Biswas, Achintesh Narayan; Das, Purak; Saha, Abhisek; Bandyopadhyay, Pinaki; Acta Crystallographica Section E 63 (2007) m2973–m2974; doi:10.1107/S1600536807054815

data_2216204
_publ_section_title
;Chlorido{1-[2-(ethylsulfonyl)phenyldiazenyl]-4-methoxy-2-naphthyl-\k^3^<i>C</i>,<i>N</i>,<i>O</i>}palladium(II)
 sesquihydrate
;
_journal_coeditor_code           AT2462
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2973
_journal_page_last               m2974
_journal_paper_doi               10.1107/S1600536807054815
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C9 H17 N2 O3 S) Cl], 1.5H2 O'
_chemical_formula_moiety         'C19 H17 Cl N2 O3 Pd S, 1.5(H2 O)'
_chemical_formula_sum            'C19 H20 Cl N2 O4.5 Pd S'
_chemical_formula_weight         522.31
_chemical_name_systematic
;
Chlorido{1-[2-(ethylsulfonyl)phenyldiazenyl]-4-methoxy-2-naphthyl-
\k^3^C,N,O}palladium(II) sesquihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 124.8240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1870(18)
_cell_length_b                   17.1097(14)
_cell_length_c                   13.4827(11)
_cell_measurement_reflns_used    3904
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      1.67
_cell_volume                     4012.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12258
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.073
_refine_diff_density_min         -0.682
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0310
_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^)+(0.0445P)^2^+5.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3503
_reflns_number_total             3904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            at2462.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19 H20 Cl1 N2 O4.5 Pd1 S1'
_cod_database_code               2216204
_cod_database_fobs_code          2216204