Fluorescence Color Modulation by Intramolecular and Intermolecular π–π Interactions in a Helical Zinc(II) Complex
Mizukami, Shin; Houjou, Hirohiko; Sugaya, Kenta; Koyama, Emiko; Tokuhisa, Hideo; Sasaki, Takeshi; Kanesato, Masatoshi; Chemistry of Materials 17 (2005) 50–56; doi:10.1021/cm049744s

data_4000531
_publ_section_title
;
 Fluorescence Color Modulation by Intramolecular and Intermolecular
 \p--\p Interactions in a Helical Zinc(II) Complex
;
_journal_coden_ASTM              CMATEX
_journal_issue                   1
_journal_name_full               'Chemistry of Materials'
_journal_page_first              50
_journal_page_last               56
_journal_paper_doi               10.1021/cm049744s
_journal_volume                  17
_journal_year                    2005
_chemical_formula_moiety         'C49 H64 N4 O5 Zn2 '
_chemical_formula_sum            'C49 H64 N4 O5 Zn2'
_chemical_formula_weight         919.83
_chemical_melting_point          ?
_chemical_name_common            'A dizinc complex of tBu-salen with methanol'
_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'
_cell_angle_alpha                62.01(9)
_cell_angle_beta                 82.3(1)
_cell_angle_gamma                76.7(1)
_cell_formula_units_Z            2
_cell_length_a                   12.50(2)
_cell_length_b                   14.17(1)
_cell_length_c                   15.80(2)
_cell_measurement_reflns_used    14006
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2405.1(5)
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_measured_fraction_theta_full 0.9235
_diffrn_measured_fraction_theta_max 0.9235
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20606
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   International_Tables
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             972.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.24
_refine_ls_extinction_coef       -26.8(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6406
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0100
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                5761
_reflns_number_total             10196
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cm049744ssi20040219_042354.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value ' not measured ' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C49 H64 N4 O5 Zn2 '
_cod_database_code               4000531