Copper(II) Mediated Anion Dependent Formation of Schiff Base Complexes
Sachindranath Pal; Anil Kumar Barik; Samik Gupta; Arijit Hazra; Susanta Kumar Kar; Shie-Ming Peng; Gene-Hsiang Lee; Ray J. Butcher; M. Salah El Fallah; Joan Ribas; Inorganic Chemistry 44 (2005) 3880–3889; doi:10.1021/ic0501420

data_4308916
_publ_section_title
;
Copper(II) Mediated Anion Dependent Formation of Schiff Base Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3880
_journal_page_last               3889
_journal_paper_doi               10.1021/ic0501420
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C13 H18.5 Cl2 Cu N6 O1.25'
_chemical_formula_weight         413.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 105.121(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.525(2)
_cell_length_b                   19.728(6)
_cell_length_c                   11.971(4)
_cell_measurement_temperature    93(2)
_cell_volume                     1715.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13254
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.598
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4205
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+1.0290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                3744
_reflns_number_total             4205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501420si20050128_061251.cif
_cod_data_source_block           skgm
_cod_original_cell_volume        1715.5(9)
_cod_original_formula_sum        'C13 H18.50 Cl2 Cu N6 O1.25'
_cod_database_code               4308916