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_1100931
_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         'C52 H68 N4 O5 Zn2 '
_chemical_formula_sum            'C52 H68 N4 O5 Zn2'
_chemical_formula_weight         959.89
_chemical_melting_point          ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.73(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.307(6)
_cell_length_b                   19.782(6)
_cell_length_c                   16.817(7)
_cell_measurement_reflns_used    42111
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     5019.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47374
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       71.2(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     637
_refine_ls_number_reflns         7336
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo^2^ + 2.0000\s^2^(Fo) + 0.2000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                6595
_reflns_number_total             11357
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1
_cod_data_source_block           cm049744ssi20040219_042336.cif
_cod_duplicate_entry             4000537
_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_formula_sum        'C52 H68 N4 O5 Zn2 '
_cod_database_code               1100931