Structural explanation of the spectral features of the nonsymmetrical complex {2,3,7,8,12,13,17,18-octaethyl-5-[(methylimino)methyl]porphyrinato-κ^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^}palladium(II)
Erzina, Dina R.; Zamilatskov, Ilya A.; Kurochkina, Nadezhda M.; Ponomarev, Gelii V.; Tafeenko, Victor A.; Acta Crystallographica Section C 73 (2017) 68–71; doi:10.1107/S2053229616020465

data_2020704
_publ_section_title
;
 Structural explanation of the spectral features of the nonsymmetrical
 complex
 {2,3,7,8,12,13,17,18-octaethyl-5-[(methylimino)methyl]porphyrinato-\k^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^}palladium(II)
;
_journal_coeditor_code           CU3109
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              68
_journal_page_last               71
_journal_paper_doi               10.1107/S2053229616020465
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pd (C38 H47 N5)]'
_chemical_formula_moiety         'C38 H47 N5 Pd1'
_chemical_formula_sum            'C38 H47 N5 Pd'
_chemical_formula_weight         680.20
_chemical_name_systematic
{2,3,7,8,12,13,17,18-Octaethyl-5-[(methylimino)methyl]porphyrinato-\k^4^<i>N</i>^21^,<i>N</i>^22^,<i>N</i>^23^,<i>N</i>^24^}palladium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.2250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.525(2)
_cell_length_b                   4.9400(8)
_cell_length_c                   25.6630(11)
_cell_measurement_reflns_used    1454
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      64
_cell_measurement_theta_min      4
_cell_volume                     3328.4(6)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12253
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.978
_diffrn_reflns_theta_min         3.367
_exptl_absorpt_coefficient_mu    4.749
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+16.3947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                2366
_reflns_number_total             3245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3109sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020704.cif.'
_cod_original_formula_sum        'C38 H47 N5 Pd1'
_cod_database_code               2020704
_cod_database_fobs_code          2020704
_shelx_hkl_checksum              24546
_shelx_res_checksum              58824
_shelxl_version_number           .2013