(2^3^-<i>tert</i>-Butyl-5,10,15,20-tetraphenylazuliporphyrinato)palladium(II) dichloromethane solvate
Gregory M. Ferrence; Timothy D. Lash; Acta Crystallographica Section E 63 (2007) m1351–m1353; doi:10.1107/S1600536807015528

data_2213189
_publ_section_title
;(2^3^-<i>tert</i>-Butyl-5,10,15,20-tetraphenylazuliporphyrinato)palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           BV2053
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1351
_journal_page_last               m1353
_journal_paper_doi               10.1107/S1600536807015528
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C54 H39 N3)], C H2 Cl2'
_chemical_formula_moiety         'C54 H39 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C55 H41 Cl2 N3 Pd'
_chemical_formula_weight         921.21
_chemical_name_systematic
;
(2^3^-<i>tert</i>-Butyl-5,10,15,20-tetraphenylazuliporphyrinato)palladium(II)
dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.1471(16)
_cell_angle_beta                 98.3972(17)
_cell_angle_gamma                100.6142(16)
_cell_formula_units_Z            2
_cell_length_a                   9.4468(10)
_cell_length_b                   14.1354(15)
_cell_length_c                   17.5228(19)
_cell_measurement_reflns_used    7352
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.38
_cell_volume                     2102.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
<i>ORTEP-3</i> for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae
<i>et al.</i>,  2006)
;
_computing_publication_material
'<i>WinGX</i> (Farrugia, 1999) and <i>publCIF</i> (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4/R4/SMART 1000 CCD'
_diffrn_measurement_method       '\w & \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15585
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1078P)^2^+3.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                7724
_reflns_number_total             8496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2053.cif
_cod_data_source_block           I
_cod_database_code               2213189
_cod_database_fobs_code          2213189