Diaqua(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II) didodecanoate dihydrate
Ahmad Tajidi, Nur Syamimi; Abdullah, Norbani; Arifin, Zainudin; Acta Crystallographica Section E 67 (2011) m588–m589; doi:10.1107/S1600536811012773

data_2229962
_publ_section_title
;
 Diaqua(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
 didodecanoate dihydrate
;
_journal_coeditor_code           DN2672
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m588
_journal_page_last               m589
_journal_paper_doi               10.1107/S1600536811012773
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu (C10 H24 N4) (H2 O)2] (C12 H23 O2)2, 2H2 O'
_chemical_formula_moiety         'C10 H28 Cu N4 O2 2+, 2(C12 H23 O2 -), 2(H2 O)'
_chemical_formula_sum            'C34 H78 Cu N4 O8'
_chemical_formula_weight         734.54
_chemical_name_systematic
;
Diaqua(1,4,8,11-tetraazacyclotetradecane-
\k^4^<i>N</i>^1^,<i>N</i>^4^,<i>N</i>^8^,<i>N</i>^11^)copper(II)
didodecanoate dihydrate
;
_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                96.218(3)
_cell_angle_beta                 99.137(3)
_cell_angle_gamma                98.329(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9972(4)
_cell_length_b                   8.8164(5)
_cell_length_c                   17.1495(10)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.79
_cell_volume                     1024.13(10)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7085
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.7964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0591P)^2^+0.1090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4138
_reflns_number_total             4623
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2672.cif
_cod_data_source_block           I
_cod_database_code               2229962
_cod_database_fobs_code          2229962