Copper(I) Complexes withN4-Functionalized-1,2,4-Triazole and Bidentate Spacer Ligands: From One- to Three-Dimensional Architecture
Drabent, Krzysztof; Ciunik, Zbigniew; Crystal Growth & Design 9 (2009) 3367–; doi:10.1021/cg800774z

data_4509078
_publ_section_title
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 Copper(I) Complexes withN4-Functionalized-1,2,4-Triazole and Bidentate
 Spacer Ligands: From One- to Three-Dimensional Architecture
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_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3367
_journal_paper_doi               10.1021/cg800774z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
{[Cu2(\m2-L1)2(\m2-L4)2][Cu(\m2-L4)3/2(CH3CN)]2(ClO4)4,6CH3CN}
_chemical_formula_sum            'C47 H44 Cl3 Cu2 N18 O8'
_chemical_formula_weight         1222.43
_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                77.56(3)
_cell_angle_beta                 85.31(2)
_cell_angle_gamma                81.57(2)
_cell_formula_units_Z            2
_cell_length_a                   8.968(2)
_cell_length_b                   15.964(3)
_cell_length_c                   19.737(3)
_cell_measurement_reflns_used    2500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.94
_cell_volume                     2725.8(10)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\o 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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34212
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.7888
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(Instruction, Oxford Diffraction,Poland Sp. z o.o)'
_exptl_crystal_colour            straw-yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         13589
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                7748
_reflns_number_total             13589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800774zsup1.cif
_cod_data_source_block           cmpd_6
_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 
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_cod_database_code               4509078