A novel fluorescence redox switch based on the formal NiII/NiI couple †
Di Casa, Michela; Fabbrizzi, Luigi; Licchelli, Maurizio; Poggi, Antonio; Sacchi, Donata; Zema, Michele; Journal of the Chemical Society, Dalton Transactions  (2001) 1671–; doi:10.1039/b101310f

data_7010620
_publ_section_title
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 A novel fluorescence redox switch based on the formal NiII/NiI
 couple&#x200A;&#x2020;
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1671
_journal_paper_doi               10.1039/b101310f
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C28 H33 Cl2 Cu N5 O8'
_chemical_formula_weight         702.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.793(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.472(3)
_cell_length_b                   7.613(2)
_cell_length_c                   21.797(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.11
_cell_measurement_theta_min      7.35
_cell_volume                     3020.7(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled 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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6072
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        73
_diffrn_standards_interval_count 345
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.529999
_exptl_crystal_size_mid          0.419999
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.033
_refine_ls_goodness_of_fit_gt    1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5910
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+7.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1880
_refine_ls_wR_factor_gt          0.1560
_reflns_number_gt                3654
_reflns_number_total             5911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101310f.txt
_cod_data_source_block           licc5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7010620