pH-Dependent Monomer ←→ Oligomer Interconversion of Copper(II) Complexes with N-(2-R-imidazol-4-ylmethylidene)-2-aminoethylpyridine (R = Methyl, Phenyl)
Naohide Matsumoto; Yuri Motoda; Toshihiro Matsuo; Toshio Nakashima; Nazzareno Re; Francoise Dahan; Jean-Pierre Tuchagues; Inorganic Chemistry 38 (1999) 1165–1173; doi:10.1021/ic981158b

data_4321843
_publ_contact_author             'Naohide Matsumoto'
_publ_contact_author_email       'naohide@aster.sci.kumamoto-u.ac.jp '
_publ_contact_author_fax         ' +81-96-342-3390 '
_publ_contact_author_phone       '+81-96-342-3390 '
_publ_section_title
;
 pH-Dependent Monomer \\leftarrow\\rightarrow Oligomer Interconversion of
 Copper(II) Complexes with
 N-(2-R-imidazol-4-ylmethylidene)-2-aminoethylpyridine (R = Methyl,
 Phenyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1165
_journal_page_last               1173
_journal_paper_doi               10.1021/ic981158b
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C17 H15 Cu F6 N4 P'
_chemical_formula_weight         483.84
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.812(5)
_cell_length_b                   29.812(5)
_cell_length_c                   11.484(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      11.8
_cell_volume                     8839(3)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7375
_diffrn_reflns_theta_max         22.03
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Dark-grey
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_description       Plate
_exptl_crystal_F_000             4374
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.042
_refine_diff_density_min         -0.051
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.095
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.4891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0672
_refine_ls_wR_factor_obs         0.0624
_reflns_number_observed          2047
_reflns_number_total             2409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981158b_5.cif
_cod_data_source_block           (2'b)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+2.4891P] 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^)+(0.0246P)^2^+2.4891P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8839.1(31)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4321843