Cu(I) or Cu(I)−Cu(II) Mixed-Valence Complexes of 2,4,6-Tri(2-pyridyl)-1,3,5-triazine: Syntheses, Structures, and Theoretical Study of the Hydrolytic Reaction Mechanism
Zhou, Xiao-Ping; Li, Dan; Zheng, Shao-Liang; Zhang, Xuanjun; Wu, Tao; Inorganic Chemistry 45 (2006) 7119–7125; doi:10.1021/ic060564p

data_4332619
_publ_section_title
;
 Cu(I) or Cu(I)&#x2212;Cu(II) Mixed-Valence Complexes of
 2,4,6-Tri(2-pyridyl)-1,3,5-triazine:&#x00A0; Syntheses, Structures, and
 Theoretical Study of the Hydrolytic Reaction Mechanism
;
_journal_issue                   18
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7119
_journal_page_last               7125
_journal_paper_doi               10.1021/ic060564p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H24 Cl2 Cu4 I4 N12'
_chemical_formula_weight         1457.33
_chemical_name_systematic
; 
 ? 
;
_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                68.6270(10)
_cell_angle_beta                 77.3570(10)
_cell_angle_gamma                80.0040(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8716(6)
_cell_length_b                   10.2789(7)
_cell_length_c                   12.7502(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1050.83(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9087
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    5.106
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             686
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.9615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                4174
_reflns_number_total             4692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060564psup1.cif
_cod_data_source_block           Complex3
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332619