Aroylhydrazone derivative as fluorescent sensor for highly selective recognition of Zn(2+) ions: syntheses, characterization, crystal structures and spectroscopic properties.
Peng, Xiaohong; Tang, Xiaoliang; Qin, Wenwu; Dou, Wei; Guo, Yanling; Zheng, Jiangrong; Liu, Weisheng; Wang, Daqi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5271–5277; doi:10.1039/c0dt01590c

data_7015438
_publ_section_title
;
 Aroylhydrazone derivative as fluorescent sensor for highly selective
 recognition of Zn(2+) ions: syntheses, characterization, crystal
 structures and spectroscopic properties.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5271
_journal_page_last               5277
_journal_paper_doi               10.1039/c0dt01590c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H62 Cl Fe N4 O6'
_chemical_formula_weight         858.30
_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                88.618(13)
_cell_angle_beta                 86.079(12)
_cell_angle_gamma                88.823(12)
_cell_formula_units_Z            2
_cell_length_a                   11.801(11)
_cell_length_b                   13.610(12)
_cell_length_c                   14.805(13)
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.489
_cell_measurement_theta_min      2.267
_cell_volume                     2371(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12409
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8212
_refine_ls_number_restraints     325
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.4595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4848
_reflns_number_total             8212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01590c.txt
_cod_data_source_block           5
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015438