Three-ring, branched cyclam derivatives and their interaction with nickel(II), copper(II), zinc(II) and cadmium(II).
Dong, Ying; Lindoy, Leonard F.; Turner, Peter; Wei, Gang; Dalton transactions (Cambridge, England : 2003)  (2004) 1264–1270; doi:10.1039/b401254m

data_7014106
_publ_section_title
;
 Three-ring, branched cyclam derivatives and their interaction with
 nickel(II), copper(II), zinc(II) and cadmium(II).
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1264
_journal_page_last               1270
_journal_paper_doi               10.1039/b401254m
_journal_year                    2004
_chemical_formula_sum            'C39 H78 Cl6 N12 Ni3 O25'
_chemical_formula_weight         1503.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.400(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.797(3)
_cell_length_b                   13.440(3)
_cell_length_c                   22.316(4)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.025
_cell_measurement_theta_min      2.422
_cell_volume                     5883.4(19)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART-KAPPA (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;
teXsan for Windows (MSC, 1997), XSHELL (Bruker, 2000)
and WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa with 4 chip CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  'Double Diamond 111'
_diffrn_radiation_source         'Argonne National Lab, APS, ChemMatCARS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            393078
_diffrn_reflns_theta_full        22.06
_diffrn_reflns_theta_max         22.06
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        31.0
_diffrn_standards_number         1019
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.895
_refine_diff_density_min         -1.862
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.0073(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.639
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         14513
_refine_ls_number_restraints     259
_refine_ls_restrained_S_all      1.631
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.1446
_refine_ls_shift/su_max          0.112
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4188
_refine_ls_wR_factor_ref         0.4341
_reflns_number_gt                9159
_reflns_number_total             14513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401254m.txt
_cod_data_source_block           lfl39
_cod_original_cell_volume        5883.4(18)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               7014106