Ni(II) and Co(II) complexes with a phenanthroline-containing macrocycle. Thermodynamic, structural and kinetic considerations
Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Ciattini, Samuele; Giorgi, Claudia; Paoletti, Piero; Valtancoli, Barbara; Secco, Fernando; Rosaria Tinè, Maria; Venturini, Marcella; Physical Chemistry Chemical Physics 2 (2000) 4864–; doi:10.1039/b004442n

data_7204003
_publ_section_title
;
 Ni(II) and Co(II) complexes with a phenanthroline-containing
 macrocycle. Thermodynamic, structural and kinetic considerations
;
_journal_issue                   21
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              4864
_journal_paper_doi               10.1039/b004442n
_journal_volume                  2
_journal_year                    2000
_chemical_formula_moiety         '(Ni 2+), C20 H26 N6, H2 O, (Cl O4 1-)2'
_chemical_formula_sum            'C20 H28 Cl2 N6 Ni O9'
_chemical_formula_weight         626.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.043(4)
_cell_length_b                   15.370(3)
_cell_length_c                   21.872(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      23
_cell_measurement_theta_min      12
_cell_volume                     5057(2)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Siemens P4'
_computing_molecular_graphics    'Ortep3(L.J.Farrugia, 1997)'
_computing_publication_material  'Parst97( Nardelli, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97(Altomare, 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.821
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3839
_diffrn_reflns_theta_full        59.99
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_T_max  0.3758
_exptl_absorpt_correction_T_min  0.1830
_exptl_absorpt_correction_type   empiric(psi-scan)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+13.7184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                2952
_reflns_number_total             3083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004442n.txt
_cod_data_source_block           trien
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P B C A'
_cod_database_code               7204003