Chlorido{(<i>E</i>)-1-[(2-methoxyphenyl)diazenyl]naphthalen-2-olato}palladium(II)
Mili, Assia; Chetioui, Souheyla; Rouag, Djamil-Azzeddine; Djukic, Jean-Pierre; Bailly, Corinne; IUCrData 1 (2016) x160691–; doi:10.1107/S241431461600691X

data_1543226
_publ_section_title
;
 Chlorido{(<i>E</i>)-1-[(2-methoxyphenyl)diazenyl]naphthalen-2-olato}palladium(II)
;
_journal_coeditor_code           SU4039
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160691
_journal_paper_doi               10.1107/S241431461600691X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pd (C17 H13 N2 O2) Cl]'
_chemical_formula_moiety         'C17 H13 Cl N2 O2 Pd'
_chemical_formula_sum            'C17 H13 Cl N2 O2 Pd'
_chemical_formula_weight         419.14
_chemical_name_systematic
Chlorido{(<i>E</i>)-1-[(2-methoxyphenyl)diazenyl]naphthalen-2-olato}palladium(II)
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 112.325(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5429(4)
_cell_length_b                   21.4003(16)
_cell_length_c                   9.7773(6)
_cell_measurement_reflns_used    8954
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1459.96(16)
_computing_cell_refinement
;
DENZO (Nonius, 1998)
;
_computing_data_collection
;
COLLECT (Nonius, 1998)
;
_computing_data_reduction
;
DENZO (Nonius, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9359
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         2.949
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.727
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                2045
_reflns_number_total             3327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4039sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1459.95(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1543226
_shelx_res_checksum              5148
_cod_database_fobs_code 1543226