N-Confused Double-Decker Porphyrins
Hiroyuki Furuta; Naoko Kubo; Hiromitsu Maeda; Tomoya Ishizuka; Atsuhiro Osuka; Hideki Nanami; Takuji Ogawa; Inorganic Chemistry 39 (2000) 5424–5425; doi:10.1021/ic0010048

data_4321613
_publ_section_title
;
 N-Confused Double-Decker Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5424
_journal_page_last               5425
_journal_paper_doi               10.1021/ic0010048
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C96 H72 N8 Pd2'
_chemical_formula_weight         1550.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.559(3)
_cell_angle_beta                 103.133(5)
_cell_angle_gamma                70.950(6)
_cell_formula_units_Z            2
_cell_length_a                   16.929(1)
_cell_length_b                   22.7847(9)
_cell_length_c                   14.5877(5)
_cell_measurement_reflns_used    15008
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.1
_cell_volume                     5178.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku RAXIS-RAPID'
_diffrn_orient_matrix_UB_11      0.06073
_diffrn_orient_matrix_UB_12      -0.01064
_diffrn_orient_matrix_UB_13      -0.00629
_diffrn_orient_matrix_UB_21      -0.01887
_diffrn_orient_matrix_UB_22      0.00038
_diffrn_orient_matrix_UB_23      -0.07013
_diffrn_orient_matrix_UB_31      -0.00617
_diffrn_orient_matrix_UB_32      0.04521
_diffrn_orient_matrix_UB_33      0.00089
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.08812
_diffrn_reflns_av_sigmaI/netI    0.269
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20461
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.271
_exptl_absorpt_correction_T_min  0.762
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.636
_refine_ls_goodness_of_fit_ref   2.640
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1520
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                4500
_reflns_number_total             20461
_reflns_threshold_expression     I>3.00s(I)
_cod_data_source_file            ic0010048_1.cif
_cod_data_source_block           '_PdTTP(1)__________________'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5178.1(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C96 H72 N8 Pd2 '
_cod_database_code               4321613