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

data_2012430
_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_moiety         'C30 H28 N4 O5 Pd'
_chemical_formula_sum            'C30 H28 N4 O5 Pd'
_chemical_formula_weight         630.96
_chemical_name_systematic
;
{5-(dimethylamino)-2-[N-(4-methoxyphenyl)iminomethyl]phenyl}[N-(4-
methoxyphenyl)-4-nitrosalicylaldiminato]palladium(II)
;
_space_group_IT_number           29
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_symmetry_space_group_name_H-M   'P c a 21'
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_cell_angle_beta                 90.00
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_cell_formula_units_Z            4
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_cell_length_b                   14.479(6)
_cell_length_c                   7.630(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.47
_cell_measurement_theta_min      8.19
_cell_volume                     2697(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 MACH 3'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0536
_diffrn_reflns_av_sigmaI/netI    .1477
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .939
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          .5
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_refine_diff_density_max         .506
_refine_diff_density_min         -.506
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .11(5)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7823
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_refine_ls_restrained_S_all      .960
_refine_ls_R_factor_all          .1659
_refine_ls_R_factor_gt           .0553
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0375P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0979
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_fobs_code          2012430