(<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)nickel(II) [<i>N</i>,<i>N</i>-<i>o</i>-phenylenebis(oxamato)-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']cuprate(II) dihydrate
Gao, En-Qing; Acta Crystallographica Section E 60 (2004) m1700–m1702; doi:10.1107/S1600536804026315

data_2204550
_publ_section_title
;(<i>meso</i>-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)nickel(II)
 [<i>N</i>,<i>N</i>-<i>o</i>-phenylenebis(oxamato)-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>']cuprate(II)
 dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1700
_journal_page_last               m1702
_journal_paper_doi               10.1107/S1600536804026315
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ni (C16 H36 N4)] [Cu (C10 H4 N2 O6)], 2H2 O'
_chemical_formula_moiety         'C16 H36 N4 Ni 2+, C10 H4 N2 Cu O6 2-, 2H2 O'
_chemical_formula_sum            'C26 H44 Cu N6 Ni O8'
_chemical_formula_weight         690.92
_chemical_name_systematic
;
(meso-5,7,7,12,14,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-
\k^4^N)nickel(II) [N,N-o-phenylenebis(oxamato)-\k^4^O,N,N',O']cuprate(II)
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                92.241(5)
_cell_angle_beta                 110.245(5)
_cell_angle_gamma                99.343(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0629(8)
_cell_length_b                   12.4020(8)
_cell_length_c                   12.8630(8)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.09
_cell_measurement_theta_min      4.77
_cell_volume                     1478.26(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       \w-2\q
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6239
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0197P)^2^+3.4692P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                3616
_reflns_number_total             5202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1478.26(18)
_cod_database_code               2204550
_cod_database_fobs_code          2204550