Syntheses, Structures, and Fluorescent Properties of 2-(1H-Imidazol-2-yl)phenols and Their Neutral Zn(II) Complexes
Abiodun Omokehinde Eseola; Wen Li; Rong Gao; Min Zhang; Xiang Hao; Tongling Liang; Nelson Okpako Obi-Egbedi; Wen-Hua Sun; Inorganic Chemistry 48 (2009) 9133–9146; doi:10.1021/ic9008703

data_4303231
_publ_contact_author
;
Wen-Hua_Sun
Institute_of_Chemistry
Chinese_Academy_of_Sciences
Beijing_100080
China
;
_publ_section_title
;
Syntheses, Structures, and Fluorescent Properties of
2-(1H-Imidazol-2-yl)phenols and Their Neutral Zn(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9133
_journal_page_last               9146
_journal_paper_doi               10.1021/ic9008703
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C25 H26 N2 O2'
_chemical_formula_weight         386.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                73.11(3)
_cell_angle_beta                 73.80(3)
_cell_angle_gamma                88.26(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2745(17)
_cell_length_b                   11.232(2)
_cell_length_c                   12.311(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.80
_cell_volume                     1049.7(5)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8674
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.1023
_exptl_absorpt_correction_T_min  0.9167
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          .70
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .26
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_gt           0.0734
_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^)+(0.0866P)^2^+0.1893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                4002
_reflns_number_total             4798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9008703_si_001_3.cif
_cod_data_source_block           L5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1049.7(4)
_cod_database_code               4303231
_refine_ls_r_factor_ref          0.0983