Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak Intramolecular Metal-Arene Interactions
Marcin Stępień; Lechosław Latos-Grażyński; Ludmiła Szterenberg; Jarosław Panek; Zdzisław Latajka; Journal of the American Chemical Society 126 (2004) 4566–4580; doi:10.1021/ja039384u

data_4112410
_publ_section_title
;
 Cadmium(II) and Nickel(II) Complexes of Benziporphyrins. A Study of Weak
 Intramolecular Metal-Arene Interactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4566
_journal_page_last               4580
_journal_paper_doi               10.1021/ja039384u
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52.5 H35 Cd Cl5.5 N3'
_chemical_formula_weight         1015.21
_chemical_name_systematic
; 
Chlorocadmium(II) 6,11,16,21-Tetraphenyl-m-benziporphyrin
chloroform 1.5 solvate, dodecane 0.25 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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.265(6)
_cell_angle_beta                 82.568(6)
_cell_angle_gamma                59.937(8)
_cell_formula_units_Z            4
_cell_length_a                   12.34570(10)
_cell_length_b                   12.78980(10)
_cell_length_c                   35.4098(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    120(2)
_cell_volume                     4773.6(4)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\o scan'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1213
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            43446
_diffrn_reflns_theta_full        28.82
_diffrn_reflns_theta_max         28.82
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'XPREP Ver. 5.1/NT (Bruker Analytical X-ray Systems, 1997)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             2050
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1144
_refine_ls_number_reflns         22413
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.300
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+2.8949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                13286
_reflns_number_total             22413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039384usi20031103_060110_1.cif
_cod_data_source_block           ms022a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+2.8949P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+2.8949P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4773.61(6)
_cod_original_formula_sum        'C52.50 H35 Cd Cl5.50 N3'
_cod_database_code               4112410