Two double helical modes of bidipyrrin‒ZnII complexes
Maeda, Hiromitsu; Nishimura, Takuma; Akuta, Ryo; Takaishi, Kazuto; Uchiyama, Masanobu; Muranaka, Atsuya; Chemical Science 4 (2013) 1204–; doi:10.1039/c2sc21913a

data_1514562
_publ_section_title
;
 Two double helical modes of bidipyrrin--ZnII complexes
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              1204
_journal_paper_doi               10.1039/c2sc21913a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C70.11 H51.07 Cl4.87 N8 O4.24 Zn2'
_chemical_formula_weight         1376.88
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.3150(14)
_cell_angle_beta                 93.4125(18)
_cell_angle_gamma                108.6451(12)
_cell_formula_units_Z            2
_cell_length_a                   11.1564(2)
_cell_length_b                   16.8638(4)
_cell_length_c                   17.2397(4)
_cell_measurement_temperature    93(2)
_cell_volume                     3052.51(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27771
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    3.407
_exptl_absorpt_correction_T_max  0.7269
_exptl_absorpt_correction_T_min  0.4280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Higashi, T. (1995).
Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1409
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         8915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[s^2^(Fo^2^)+(0.1555P)^2^+2.2162P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.3404
_reflns_number_gt                4085
_reflns_number_total             8915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21913a.txt
_cod_data_source_block           11013ma2
_cod_database_code               1514562