(3,8,9,14-Tetraethyl-2,4,13,15-tetramethyltripyrrinato)(trifluoroacetato)palladium(II)
Bröring, Martin; Prikhodovski, Serguei; Köhler, Silke; Acta Crystallographica Section C 63 (2007) m68–m70; doi:10.1107/S010827010605579X

data_2015807
_publ_section_title
(3,8,9,14-Tetraethyl-2,4,13,15-tetramethyltripyrrinato)(trifluoroacetato)palladium(II)
_journal_coeditor_code           GZ3060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m68
_journal_page_last               m70
_journal_paper_doi               10.1107/S010827010605579X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C1 F3 O1) (C27 H34 N3 O1)]'
_chemical_formula_moiety         'C28 H34 F3 N3 O2 Pd'
_chemical_formula_sum            'C28 H34 F3 N3 O2 Pd'
_chemical_formula_weight         608.17
_chemical_name_common            TrpyPdOAc^F^
_chemical_name_systematic
;
Trifluoracetato-(1,3,12,14-tetramethyl-2,7,8,13-
tetraethyltripyrrinato)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.806(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9511(6)
_cell_length_b                   24.128(2)
_cell_length_c                   12.6581(9)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.7
_cell_volume                     2724.2(4)
_computing_cell_refinement       'Wincell in X-Area'
_computing_data_collection       'WinXpose in X-Area (Stoe & Cie, 2003)'
_computing_data_reduction        'WinIntegrate in X-Area'
_computing_molecular_graphics
'MERCURY (Version 1.4.1; Macrae <i>et al.</i>,  2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS-1'
_diffrn_measurement_method       \f
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21198
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.839
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                4084
_reflns_number_total             5284
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3060.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015807
_cod_database_fobs_code          2015807