Double Helices of a Pyridine-Appended Zinc Chlorophyll Derivative
Yoshinao Shinozaki; Gary Richards; Keizo Ogawa; Akihito Yamano; Kazuaki Ohara; Kentaro Yamaguchi; Shin-ichiro Kawano; Kentaro Tanaka; Yasuyuki Araki; Takehiko Wada; Joe Otsuki; Journal of the American Chemical Society 135 (2013) 5262–5265; doi:10.1021/ja400493e

data_4119561
_publ_section_title
;
 Double Helices of a Pyridine-Appended Zinc Chlorophyll Derivative
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5262
_journal_page_last               5265
_journal_paper_doi               10.1021/ja400493e
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C39 H37 N5 O3 Zn'
_chemical_formula_sum            'C39 H37 N5 O3 Zn'
_chemical_formula_weight         689.13
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      145
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   20.097(3)
_cell_length_b                   20.097(3)
_cell_length_c                   14.3196(19)
_cell_measurement_reflns_used    8311
_cell_measurement_temperature    273
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.84
_cell_volume                     5008.7(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       platelike
_exptl_crystal_F_000             2160.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.58
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2086 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     843
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     70
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1292P)^2^+0.7107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                7180
_reflns_number_total             8134
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja400493e_si_001.cif
_cod_data_source_block           Zn_PyMPPa
_cod_database_code               4119561