Two orthopalladated chromophores
Centore, Roberto; Roviello, Antonio; Tuzi, Angela; Panunzi, Barbara; Acta Crystallographica Section C 58 (2002) m26–m28; doi:10.1107/S0108270101014147

data_2012431
_publ_section_title
;
 Two orthopalladated chromophores
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m26
_journal_page_last               m28
_journal_paper_doi               10.1107/S0108270101014147
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Pd (C14 H11 N2 O3) (C18 H21 N2 O2)], 0.5CH2 Cl2'
_chemical_formula_moiety         'C32 H32 N4 O5 Pd, 0.5C H2 Cl2'
_chemical_formula_sum            'C32.5 H33 Cl N4 O5 Pd'
_chemical_formula_weight         701.48
_chemical_name_systematic
;
[4-(diethylamino)-N-(4-methoxyphenyl)salicylaldiminato]-
{5-methoxy-2-[N-(4-methoxyphenyl)iminomethyl]phenyl}palladium(II),
dichloromethane hemisolvate
;
_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                 104.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.582(10)
_cell_length_b                   7.5847(10)
_cell_length_c                   26.557(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.783
_cell_measurement_theta_min      8.447
_cell_volume                     6146(3)
_computing_cell_refinement       'CELLDIM (Nonius, 1996)'
_computing_data_collection       'MACH3 Software (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius MACH3'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0597
_diffrn_reflns_av_sigmaI/netI    .1577
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7552
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    .738
_exptl_absorpt_correction_T_max  .9997
_exptl_absorpt_correction_T_min  .9519
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       prism
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .06
_refine_diff_density_max         .656
_refine_diff_density_min         -.750
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         7388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .975
_refine_ls_R_factor_all          .1764
_refine_ls_R_factor_gt           .0611
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1171
_refine_ls_wR_factor_ref         .1506
_reflns_number_gt                3705
_reflns_number_total             7388
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1166.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C32.50 H33 Cl N4 O5 Pd'
_cod_database_code               2012431
_cod_database_fobs_code          2012431