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_7213397
_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_sum            'C49 H31 Cl3 N2 S3'
_chemical_formula_weight         850.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.51(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.66(1)
_cell_length_b                   11.36(2)
_cell_length_c                   29.16(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    234.2
_cell_measurement_theta_max      5.7
_cell_measurement_theta_min      4.2
_cell_volume                     4174(9)
_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_measurement_device_type  'Rigaku AFC7R'
_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       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            10013
_diffrn_standards_decay_%        0.75
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.93
_refine_diff_density_min         -1.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.572
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6874
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.8810
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6874
_reflns_number_total             0
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b004687fsup1.cif
_cod_data_source_block           Saphrine-S3-F
_cod_original_cell_volume        4174(7)
_cod_original_formula_sum        'C49 H31 Cl3 N2 S3 '
_cod_database_code               7213397