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_7050357
_publ_section_title
;
 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)
;
_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            'C24 H28 Cu N14'
_chemical_formula_weight         576.14
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.8632(8)
_cell_length_b                   17.6782(13)
_cell_length_c                   26.703(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5600.2(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker 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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31899
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0613P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1249
_reflns_number_gt                3521
_reflns_number_total             6480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406445c.txt
_cod_data_source_block           b
_cod_original_cell_volume        5600.1(7)
_cod_database_code               7050357