Core modified meso-aryl sapphyrins and rubyrins: structural and anion receptor properties
Srinivasan, Alagar; Anand, Venkataramana Rao G.; Pushpan, Simi K.; Chandrashekar, Tavarekere K.; Sugiura, Ken-ichi; Sakata, Yoshiteru; Journal of the Chemical Society, Perkin Transactions 2  (2000) 1788–; doi:10.1039/b004687f

data_7213396
_publ_section_title
;
 Core modified meso-aryl sapphyrins and rubyrins: structural and anion
 receptor properties
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1788
_journal_paper_doi               10.1039/b004687f
_journal_year                    2000
_chemical_formula_moiety         'C48 H30 N2 O Se2 '
_chemical_formula_sum            'C48 H30 N2 O Se2'
_chemical_formula_weight         808.70
_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                94.23(2)
_cell_angle_beta                 100.79(2)
_cell_angle_gamma                108.72(2)
_cell_formula_units_Z            2
_cell_length_a                   12.638(4)
_cell_length_b                   14.765(3)
_cell_length_c                   10.037(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    142.2
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      9.0
_cell_volume                     1724.3(8)
_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    'DIRDIF92 (PATTY)'
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8259
_diffrn_standards_decay_%        28.91
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     479
_refine_ls_number_reflns         4312
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          1.0500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4238
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b004687fsup1.cif
_cod_data_source_block           Sapphyrin_Se2_O_N2
_cod_original_cell_volume        1724.4(9)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C48 H30 N2 O Se2 '
_cod_database_code               7213396