Copper(II) complexes of pentadentate 17-membered macrocyclic diamidodiamines with N, O or S as additional donors
Herman, Gerrit G.; Lippens, Werner; Goeminne, Andre M.; Steenland, Mathieu; Blaton, Norbert M.; Acta Crystallographica Section C 59 (2003) m294–m298; doi:10.1107/S0108270102023247

data_2013482
_publ_section_title
;
 Copper(II) complexes of pentadentate 17-membered macrocyclic
 diamidodiamines with N, O or S as additional donors
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m294
_journal_page_last               m298
_journal_paper_doi               10.1107/S0108270102023247
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C12 H22 N4 O3)] , 5H2 O'
_chemical_formula_moiety         'C12 H22 Cu N4 O3 , 5H2 O'
_chemical_formula_sum            'C12 H32 Cu N4 O8'
_chemical_formula_weight         423.96
_chemical_name_systematic
;(3,16-dioxo-1-oxa-4,8,11,15-tetraazacycloheptadecanato)copper(II)
 pentahydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.68(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.098(9)
_cell_length_b                   20.337(14)
_cell_length_c                   8.134(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     1944(2)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3348
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1989)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.601
_refine_ls_abs_structure_details 'Flack (1983), 773 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3020
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                2510
_reflns_number_total             3020
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1585.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2013482
_cod_database_fobs_code          2013482