Coordination-Driven Self-Assembly Directs a Single-Crystal-to-Single-Crystal Transformation that Exhibits Photocontrolled Fluorescence
Giannis S. Papaefstathiou; Zhenming Zhong; Lei Geng; Leonard R. MacGillivray; Journal of the American Chemical Society 126 (2004) 9158–9159; doi:10.1021/ja047819n

data_4112799
_publ_contact_author_address
;
Department of Chemistry
University of Iowa
Iowa City, 52242-1294
Iowa, USA
;
_publ_contact_author_email       len-macgillivray@uiowa.edu
_publ_contact_author_name        'MacGillivray, Leonard R.'
_publ_section_title
;
 Coordination-Driven Self-Assembly Directs a
 Single-Crystal-to-Single-Crystal Transformation that Exhibits
 Photocontrolled Fluorescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9158
_journal_page_last               9159
_journal_paper_doi               10.1021/ja047819n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C70 H76 Cl4 N12 O24 Zn4'
_chemical_formula_weight         1872.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2004-04-14T10:30:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.531(5)
_cell_angle_beta                 101.758(5)
_cell_angle_gamma                110.933(5)
_cell_formula_units_Z            1
_cell_length_a                   10.7509(11)
_cell_length_b                   10.9233(11)
_cell_length_c                   18.558(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1942.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16348
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+0.5712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                6388
_reflns_number_total             8750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047819nsi20040415_064047_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1942.7(3)
_cod_database_code               4112799