Homo- and heteropolynuclear Ni2+ and Cu2+ complexes of polytopic ligands, consisting of a tren unit substituted with three 12-membered tetraazamacrocycles.
Siegfried, Liselotte; McMahon, C. Niamh; Baumeister, Jan; Neuburger, Markus; Kaden, Thomas A.; Anandaram, Sreekanth; Palivan, Cornelia G.; Dalton transactions (Cambridge, England : 2003)  (2007) 4797–4810; doi:10.1039/b709422a

data_7006157
_publ_section_title
;
 Homo- and heteropolynuclear Ni2+ and Cu2+ complexes of polytopic
 ligands, consisting of a tren unit substituted with three 12-membered
 tetraazamacrocycles.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4810
_journal_paper_doi               10.1039/b709422a
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C11 H27 Cl N5 Ni, Cl O4'
_chemical_formula_sum            'C11 H27 Cl2 N5 Ni O4'
_chemical_formula_weight         422.98
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-08
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 96.8678(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9858(1)
_cell_length_b                   7.9727(1)
_cell_length_c                   12.3989(2)
_cell_measurement_reflns_used    5104
_cell_measurement_temperature    173
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     881.90(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9615
_diffrn_reflns_theta_full        30.010
_diffrn_reflns_theta_max         30.010
_diffrn_reflns_theta_min         1.654
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       plate
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details 'Flack (1983), 2363 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.042(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0409
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4567
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003556
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.934 0.481 0.707
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0361
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0353
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4567
_reflns_number_total             5112
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.6767(9)
_oxford_structure_analysis_title '11081024 NiMac12_173k'
_cod_data_source_file            b709422a.txt
_cod_data_source_block           NiMac12_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C11 H27 Cl2 N5 Ni1 O4'
_cod_database_code               7006157