Copper perchlorate and tetrafluoridoborate compounds with the ligand 1,4,5-triazanaphthalene. Gradual transformation of mononuclear Cu(ii) compounds via polynuclear mixed-valence Cu(ii)/Cu(i) species to dinuclear Cu(i); syntheses, characterizations and X-ray structures.
van Albada, Gerard A.; Mutikainen, Ilpo; Ghazzali, Mohamed; Al-Farhan, Khalid; Reedijk, Jan; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4566–4574; doi:10.1039/c2dt12085b

data_7018530
_publ_section_title
;
 Copper perchlorate and tetrafluoridoborate compounds with the ligand
 1,4,5-triazanaphthalene. Gradual transformation of mononuclear Cu(ii)
 compounds via polynuclear mixed-valence Cu(ii)/Cu(i) species to dinuclear
 Cu(i); syntheses, characterizations and X-ray structures.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4566
_journal_page_last               4574
_journal_paper_doi               10.1039/c2dt12085b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H27.5 B3 Cu2 F12 N12 O6'
_chemical_formula_weight         1027.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.639(2)
_cell_length_b                   14.639(2)
_cell_length_c                   20.056(4)
_cell_measurement_reflns_used    59346
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.46
_cell_volume                     4298.0(12)
_computing_cell_refinement       'DirAx (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \f-scan
_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  0.1187
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59346
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  0.9174
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.477
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      2.595
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+5.6186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                1380
_reflns_number_total             1999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12085b.txt
_cod_data_source_block           pypy135at
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P42/ncm
_cod_original_formula_sum        'C29 H27.50 B3 Cu2 F12 N12 O6'
_cod_database_code               7018530