Nickel(ii) and copper(ii) complexes with pyridine-containing macrocycles bearing an aminopropyl pendant arm: synthesis, characterization, and modifications of the pendant amino groupElectronic supplementary information (ESI) available: colour versions of Figs. 4, 5 and 7. See http://www.rsc.org/suppdata/dt/b2/b211489e/
Herrera, Aida M.; Staples, Richard J.; Kryatov, Sergey V.; Nazarenko, Alexander Y.; Rybak-Akimova, Elena V.; Dalton Transactions  (2003) 846–; doi:10.1039/b211489e

data_7012501
_publ_section_title
;
 Nickel(ii) and copper(ii) complexes with pyridine-containing
 macrocycles bearing an aminopropyl pendant arm: synthesis,
 characterization, and modifications of the pendant amino
 groupElectronic supplementary information (ESI) available: colour
 versions of Figs. 4, 5 and 7. See
 http://www.rsc.org/suppdata/dt/b2/b211489e/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              846
_journal_paper_doi               10.1039/b211489e
_journal_year                    2003
_chemical_formula_sum            'C19 H34 Cl2 N6 Ni O11'
_chemical_formula_weight         652.13
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 97.526(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.144(2)
_cell_length_b                   14.008(2)
_cell_length_c                   16.681(3)
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.44
_cell_volume                     2813.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12559
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       arrowhead
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.427
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                2367
_reflns_number_total             3890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211489e.txt
_cod_data_source_block           '[Ni(L3c)](ClO4)2'
_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_cell_volume        2813.2(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7012501