Synthesis and Crystal Structure of 5,10,15,20-Tetrakis(2,3,5,6-tetrafluoro-4-(dimethylamino)phenyl)porphyrinato)palladium(II)-dichloromethane (1/1)
MORIWAKI, Kazuhiro; AKASHI, Haruo; X-ray Structure Analysis Online 31 (2015) 15–; doi:10.2116/xraystruct.31.15

data_1551621
_publ_section_title
;
 Synthesis and Crystal Structure of
 5,10,15,20-Tetrakis(2,3,5,6-tetrafluoro-4-(dimethylamino)phenyl)porphyrinato)palladium(II)-dichloromethane
 (1/1)
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              15
_journal_paper_doi               10.2116/xraystruct.31.15
_journal_volume                  31
_journal_year                    2015
_chemical_formula_moiety         'C53 H34 Cl2 F16 N8 Pd'
_chemical_formula_sum            'C53 H34 Cl2 F16 N8 Pd'
_chemical_formula_weight         1264.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.619(10)
_cell_angle_beta                 85.295(10)
_cell_angle_gamma                73.839(8)
_cell_formula_units_Z            2
_cell_length_a                   10.1000(18)
_cell_length_b                   14.544(3)
_cell_length_c                   17.861(4)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      3.01
_cell_volume                     2500.8(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55892
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     724
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0636P)^2^+4.3088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                10518
_reflns_number_total             11449
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            31_15_1.txt
_cod_data_source_block           130301c
_cod_original_cell_volume        2500.7(9)
_cod_database_code               1551621