Copper coordination compounds of chelating imidazole-azo-aryl ligand. The molecular structures of bis[1-ethyl-2-(p-tolylazo)imidazole]-bis-(azido)copper(ii) and bis[1-methyl-2-(phenylazo)imidazole]-bis(thiocyanato)copper(ii)
Ray, Umasankar; Banerjee, Debasis; Mostafa, Golam; Lu, Tian-Huey; Sinha, Chittaranjan; New Journal of Chemistry 28 (2004) 1437–; doi:10.1039/b406445c

data_7050356
_publ_section_title
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 Copper coordination compounds of chelating imidazole-azo-aryl ligand.
 The molecular structures of
 bis[1-ethyl-2-(p-tolylazo)imidazole]-bis-(azido)copper(ii) and
 bis[1-methyl-2-(phenylazo)imidazole]-bis(thiocyanato)copper(ii)
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_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1437
_journal_paper_doi               10.1039/b406445c
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C25 H27 Cu N11 O S2'
_chemical_formula_weight         625.27
_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                72.4350(10)
_cell_angle_beta                 79.6680(10)
_cell_angle_gamma                89.855(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7294(7)
_cell_length_b                   12.1861(10)
_cell_length_c                   15.3426(12)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.79
_cell_volume                     1528.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15128
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0474
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                4302
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406445c.txt
_cod_data_source_block           a
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7050356