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_4332621
_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            'C12 H8 Cu I N3 O2'
_chemical_formula_weight         416.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   12.4730(11)
_cell_length_b                   14.4913(13)
_cell_length_c                   6.9476(6)
_cell_measurement_temperature    273(2)
_cell_volume                     1255.78(19)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7293
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1489
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_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0304P)^2^+1.6454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                1276
_reflns_number_total             1489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060564psup1.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbcn
_cod_database_code               4332621