Synthesis and Crystal Structure Determination of Some Asymmetrical and Symmetrical CR-Type Macrocyclic Schiff Base Complexes, with a Single Pendant Coordinating 2-Aminoethyl Arm
Hassan Keypour; Sadegh Salehzadeh; Robin G. Pritchard; R. V. Parish; Inorganic Chemistry 39 (2000) 5787–5790; doi:10.1021/ic000511m

data_4321658
_publ_contact_author
;
        Prof. H. Keypour
        Department of Chemistry
        University of Bu Ali Sina
        Hamadan
        Iran
;
_publ_contact_author_email       keypour@basu.ac.ir
_publ_contact_author_fax         '0098 81 8272404'
_publ_contact_author_phone       '0098 81 8223283'
_publ_section_title
;
 Synthesis and Crystal Structure Determination of Some Asymmetrical and
 Symmetrical CR-Type Macrocyclic Schiff Base Complexes, with a Single
 Pendant Coordinating 2-Aminoethyl Arm
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5787
_journal_page_last               5790
_journal_paper_doi               10.1021/ic000511m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C17 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         563.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9871(10)
_cell_length_b                   18.882(3)
_cell_length_c                   15.185(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2275.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.9402
_exptl_absorpt_correction_T_min  0.7057
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0945P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2207
_reflns_number_total             3935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000511m_3.cif
_cod_data_source_block           i
_cod_original_cell_volume        2275.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4321658