Synthesis and characterization of square planar and square pyramidal copper(II) compounds with tridentate Schiff bases: Formation of a molecular zipper via H-bonding interaction
Prasanta Kumar Bhaumik; Subrata Jana; Shouvik Chattopadhyay; Inorganica Chimica Acta 390 (2012) 167–177; doi:10.1016/j.ica.2012.04.004

data_1512408
_publ_section_title
;
 Synthesis and characterization of square planar and square pyramidal
 copper(II) compounds with tridentate Schiff bases: Formation of a
 molecular zipper via H-bonding interaction
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              167
_journal_page_last               177
_journal_paper_doi               10.1016/j.ica.2012.04.004
_journal_volume                  390
_journal_year                    2012
_chemical_formula_sum            'C12 H13 Cu N3 O6'
_chemical_formula_weight         358.80
_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                102.229(5)
_cell_angle_beta                 104.330(5)
_cell_angle_gamma                104.710(5)
_cell_formula_units_Z            2
_cell_length_a                   7.725(5)
_cell_length_b                   9.140(5)
_cell_length_c                   11.162(5)
_cell_measurement_temperature    293(2)
_cell_volume                     706.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7266
_diffrn_reflns_theta_full        21.54
_diffrn_reflns_theta_max         21.54
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  .738
_exptl_absorpt_correction_T_min  .730
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             366
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0638P)^2^+1.3476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                1471
_reflns_number_total             1628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-167-177-1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1512408