Photooxidative cleavage of zinc 20-substituted chlorophyll derivatives: conformationally P-helix-favored formation of regioselectively 19-20 opened linear tetrapyrroles.
Tamiaki, Hitoshi; Okamoto, Yukihiro; Mikata, Yuji; Shoji, Sunao; Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology 11 (2012) 898–907; doi:10.1039/c1pp05301a

data_1515320
_publ_section_title
;
 Photooxidative cleavage of zinc 20-substituted chlorophyll derivatives:
 conformationally P-helix-favored formation of regioselectively 19-20
 opened linear tetrapyrroles.
;
_journal_issue                   6
_journal_name_full
'Photochemical &amp; photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology'
_journal_page_first              898
_journal_page_last               907
_journal_paper_doi               10.1039/c1pp05301a
_journal_volume                  11
_journal_year                    2012
_chemical_formula_moiety         'C35 H38 N4 Ni O5'
_chemical_formula_sum            'C35 H38 N4 Ni O5'
_chemical_formula_weight         653.41
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                76.697(14)
_cell_angle_beta                 79.053(19)
_cell_angle_gamma                81.737(19)
_cell_formula_units_Z            2
_cell_length_a                   10.232(6)
_cell_length_b                   12.112(7)
_cell_length_c                   12.792(8)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      3.25
_cell_volume                     1506.4(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11627
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.830
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2533 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.020(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     811
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                7410
_reflns_number_total             9082
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c1pp05301a.txt
_cod_data_source_block           OKM1-110125
_cod_original_cell_volume        1506.3(15)
_cod_database_code               1515320