Crystal Structure, Fluorescence, and Nanostructuration Studies of the First ZnII Anthracene-Based Curcuminoid
Núria Aliaga-Alcalde; Laura Rodríguez; Marilena Ferbinteanu; Petra Höfer; Thomas Weyhermüller; Inorganic Chemistry 51 (2012) 864–873; doi:10.1021/ic201420d

data_4327964
_publ_section_title
;
 Crystal Structure, Fluorescence, and Nanostructuration Studies of the
 First ZnII Anthracene-Based Curcuminoid
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              864
_journal_page_last               873
_journal_paper_doi               10.1021/ic201420d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C75 H51 N O4 Zn'
_chemical_formula_weight         1095.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.567(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.545(16)
_cell_length_b                   8.979(6)
_cell_length_c                   13.021(9)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.87
_cell_volume                     2752(3)
_computing_cell_refinement       'SAINT Vers. 7.34A, Bruker AXS'
_computing_data_collection       'SAINT Vers. 7.34A, Bruker AXS'
_computing_data_reduction        'SAINT Vers. 7.34A, Bruker AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_measurement_method
'Frames taken at 0.5 deg stepwise rotation in omega and phi, 60 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 40 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_sigmaI/netI    0.1818
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Vers. 2006/1, Bruker AXS (2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       'transparent fragment'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                2571
_reflns_number_total             4333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201420d_si_001.cif
_cod_data_source_block           6489
_cod_database_code               4327964