Tetraphenyl-p-benziporphyrin: A Carbaporphyrinoid with Two Linked Carbon Atoms in the Coordination Core
Marcin Stępień; Lechosław Latos-Grażyński; Journal of the American Chemical Society 124 (2002) 3838–3839; doi:10.1021/ja017852z

data_4114737
_publ_contact_author             'Marcin Stepien'
_publ_contact_author_email       ms@wchuwr.chem.uni.wroc.pl
_publ_section_title
;
 Tetraphenyl-p-benziporphyrin: A Carbaporphyrinoid with Two Linked Carbon
 Atoms in the Coordination Core
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3838
_journal_page_last               3839
_journal_paper_doi               10.1021/ja017852z
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C48 H30 Cd Cl7 D2 N3'
_chemical_formula_weight         1013.32
_chemical_name_systematic
; 
Chlorocadmium(II) 5,10,15,20-tetraphenyl-p-benziporphyrin
chloroform-d disolvate 
;
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.390(5)
_cell_angle_beta                 86.016(5)
_cell_angle_gamma                79.090(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0546(5)
_cell_length_b                   13.9101(8)
_cell_length_c                   18.5544(11)
_cell_measurement_temperature    100(2)
_cell_volume                     2147.8(2)
_computing_cell_refinement
'KM4CCD Software (Kuma Diffraction (1995--2001)'
_computing_data_collection
'KM4CCD Software (Kuma Diffraction (1995--2001)'
_computing_data_reduction
'KM4CCD Software (Kuma Diffraction (1995--2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'KUMA KM4CCD \k-geometry diffractometer'
_diffrn_measurement_method       2\w
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37657
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'XPREP Ver. 5.1/NT (Bruker Analytical X-ray Systems, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         14983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                12473
_reflns_number_total             14983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja017852z_3.cif
_cod_data_source_block           pbencdcl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+0.5543P] 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^)+(0.0486P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114737