Design, synthesis, structural analysis and atropoisomerisation studies of polynucleating ligands based on porphyrins bearing catechol units
Zimmer, Bertrand; Bulach, Véronique; Drexler, Cathy; Erhardt, Sabine; Hosseini, Mir Wais; De Cian, André; New Journal of Chemistry 26 (2002) 43–57; doi:10.1039/b104084g

data_7050679
_publ_section_title
;
 Design, synthesis, structural analysis and atropoisomerisation studies
 of polynucleating ligands based on porphyrins bearing catechol units
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              43
_journal_page_last               57
_journal_paper_doi               10.1039/b104084g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C44 H34 N8'
_chemical_formula_sum            'C44 H34 N8'
_chemical_formula_weight         674.82
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             5-09-00
_cell_angle_alpha                90
_cell_angle_beta                 108.60(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.129(3)
_cell_length_b                   11.168(1)
_cell_length_c                   13.627(3)
_cell_measurement_reflns_used    -13
_cell_measurement_temperature    294
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      1.4
_cell_volume                     1749.5(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.370
_diffrn_reflns_av_sigmaI/netI    0.500
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            -13
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9143
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.118
_refine_ls_abs_structure_details 'Flack H D  (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(8)
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.259
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/esd_mean        0.006
_refine_ls_shift/su_max          0.048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.210
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1293
_reflns_number_total             3132
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            b104084g.txt
_cod_data_source_block           st975
_cod_original_cell_volume        1749(1)
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               7050679