Mononuclear Zn(ii)- and Cu(ii)-complexes of a hydroxynaphthalene-derived dipicolylamine: fluorescent sensing behaviours toward pyrophosphate ions.
Roy, Basab; Rao, Alla Sreenivasa; Ahn, Kyo Han; Organic & biomolecular chemistry 9 (2011) 7774–7779; doi:10.1039/c1ob05999h

data_7152049
_publ_section_title
;
 Mononuclear Zn(ii)- and Cu(ii)-complexes of a hydroxynaphthalene-derived
 dipicolylamine: fluorescent sensing behaviours toward pyrophosphate ions.
;
_journal_issue                   22
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7774
_journal_page_last               7779
_journal_paper_doi               10.1039/c1ob05999h
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C24 H22 Cu N6 O8'
_chemical_formula_weight         586.02
_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                84.374(6)
_cell_angle_beta                 81.515(5)
_cell_angle_gamma                79.197(5)
_cell_formula_units_Z            2
_cell_length_a                   8.0960(10)
_cell_length_b                   8.2150(10)
_cell_length_c                   18.205(2)
_cell_measurement_reflns_used    9150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.72
_cell_measurement_theta_min      1.13
_cell_volume                     1173.2(2)
_computing_cell_refinement       'Brucker APEX II'
_computing_data_collection       'Brucker APEX II'
_computing_data_reduction        'Brucker SAINT'
_computing_molecular_graphics    'Diamond 5.1'
_computing_publication_material  'Diamond 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Brucker APEX II'
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41921
_diffrn_reflns_theta_full        33.72
_diffrn_reflns_theta_max         33.72
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.7542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    found
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         9150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.6755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                7827
_reflns_number_total             9150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05999h.txt
_cod_data_source_block           p-1
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7152049