Isolation of four new Co(II)/Co(III) and Ni(II) complexes with a pentadentate Schiff base ligand: syntheses, structural descriptions and magnetic studies.
Banerjee, Sambuddha; Nandy, Madhusudan; Sen, Soma; Mandal, Sandip; Rosair, Georgina M.; Slawin, Alexandra M. Z.; Gómez García, Carlos J; Clemente-Juan, Juan M; Zangrando, Ennio; Guidolin, Nicol; Mitra, Samiran; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1652–1661; doi:10.1039/c0dt00923g

data_7014517
_publ_section_title
;
 Isolation of four new Co(II)/Co(III) and Ni(II) complexes with a
 pentadentate Schiff base ligand: syntheses, structural descriptions
 and magnetic studies.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1652
_journal_page_last               1661
_journal_paper_doi               10.1039/c0dt00923g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C38 H38 Co2 N4 O6.H2 O'
_chemical_formula_sum            'C38 H40 Co2 N4 O7'
_chemical_formula_weight         782.60
_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                90.443(14)
_cell_angle_beta                 100.661(12)
_cell_angle_gamma                105.340(11)
_cell_formula_units_Z            2
_cell_length_a                   10.035(3)
_cell_length_b                   13.078(4)
_cell_length_c                   14.492(5)
_cell_measurement_reflns_used    2255
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      1.42
_cell_volume                     1799.3(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6006
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+9.8071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                4231
_reflns_number_total             6006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00923G.TXT
_cod_data_source_block           687036
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1799.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014517