The synthesis of the ligand 5-bis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amine-1,10-phenanthroline and of its ruthenium(II) and rhenium(I) complexes. Binuclear species with Cu(I) and some photophysical properties†
Riklin, Marianne; Tran, Dat; Bu, Xianhui; Laverman, Leroy E.; Ford, Peter C.; Journal of the Chemical Society, Dalton Transactions  (2001) 1813–; doi:10.1039/b009614h

data_7010480
_publ_section_title
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 The synthesis of the ligand
 5-bis[2-(3,5-dimethyl-1-pyrazolyl)ethyl]amine-1,10-phenanthroline and
 of its ruthenium(II) and rhenium(I) complexes. Binuclear species with
 Cu(I) and some photophysical properties&#x2020;
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1813
_journal_paper_doi               10.1039/b009614h
_journal_year                    2001
_chemical_formula_sum            'C16 H27 Cu F6 N5 O8 S2'
_chemical_formula_weight         659.09
_chemical_name_systematic
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? 
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_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.82
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2155(2)
_cell_length_b                   24.1634(3)
_cell_length_c                   17.2183(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5497.78(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45503
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.035
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             2696
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.801
_refine_ls_goodness_of_fit_obs   2.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         9661
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.801
_refine_ls_restrained_S_obs      2.110
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_obs          0.0655
_refine_ls_shift/esd_max         0.016
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1715
_refine_ls_wR_factor_obs         0.1652
_reflns_number_observed          6744
_reflns_number_total             9661
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009614h.txt
_cod_data_source_block           final
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7010480