Novel preparation of β,β'-connected porphyrin dimers
Uno, Hidemitsu; Kitawaki, Yukiko; Ono, Noboru; Chemical Communications (Cambridge, United Kingdom)  (2002) 116–117; doi:10.1039/b108819j

data_7114085
_publ_section_title
;
 Novel preparation of \b,\b'-connected porphyrin dimers
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   2
_journal_name_full
'Chemical Communications (Cambridge, United Kingdom)'
_journal_page_first              116
_journal_page_last               117
_journal_paper_doi               10.1039/b108819j
_journal_year                    2002
_chemical_formula_moiety         'C16 H20 N2 O4 '
_chemical_formula_sum            'C16 H20 N2 O4'
_chemical_formula_weight         304.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.266(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.134(2)
_cell_length_b                   7.626(2)
_cell_length_c                   19.564(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      10.9
_cell_volume                     1660.7(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4305
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       0.0118(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.664
_refine_ls_hydrogen_treatment
;
Hydrogens of ethyl groups are calculated.  Others are refined 
isotropically.
;
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3811
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w == 1/[\s^2^(Fo^2^) + (0.00200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                1733
_reflns_number_total             3814
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b108819j.txt
_cod_data_source_block           Dipyrroledicarboxylate
_cod_original_cell_volume        1660.8(4)
_cod_original_formula_sum        'C16 H20 N2 O4 '
_cod_database_code               7114085