Synthesis and properties of [MII(L6)2][ClO4]2 (M = Fe, Co and Ni): structures of Co and Ni complexes and spin-state transition by Fe complex (L6 = 2-[3-(2?-pyridyl)pyrazol-1-ylmethyl]pyridine)Electronic supplementary information (ESI) available: Fig. S1?S6 discussed in the text. See http://www.rsc.org/suppdata/dt/b3/b305574d/
Singh, Shubha; Mishra, Vibha; Mukherjee, Jhumpa; Seethalekshmi, N.; Mukherjee, Rabindranath; Dalton Transactions  (2003) 3392–; doi:10.1039/b305574d

data_7013208
_publ_section_title
;
 Synthesis and properties of [MII(L6)2][ClO4]2 (M = Fe, Co and Ni):
 structures of Co and Ni complexes and spin-state transition by Fe
 complex (L6 = 2-[3-(2?-pyridyl)pyrazol-1-ylmethyl]pyridine)Electronic
 supplementary information (ESI) available: Fig. S1?S6 discussed in the
 text. See http://www.rsc.org/suppdata/dt/b3/b305574d/
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3392
_journal_paper_doi               10.1039/b305574d
_journal_year                    2003
_chemical_formula_moiety         'C28 H24 N8 Ni 2+, 2(Cl O4) 2-'
_chemical_formula_sum            'C28 H24 Cl2 N8 Ni O8'
_chemical_formula_weight         730.16
_chemical_name_systematic
;
?
;
_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                93.43(5)
_cell_angle_beta                 92.68(5)
_cell_angle_gamma                112.07(5)
_cell_formula_units_Z            4
_cell_length_a                   11.930(6)
_cell_length_b                   14.639(8)
_cell_length_c                   19.008(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.58
_cell_measurement_theta_min      4.38
_cell_volume                     3062(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CAD4 mach'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_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  0.2011
_diffrn_reflns_av_sigmaI/netI    0.3458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8693
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        3.07
_diffrn_standards_interval_count 90
_diffrn_standards_interval_time  'one hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light violet'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.3413
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0724P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                2090
_reflns_number_total             8005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305574d.txt
_cod_data_source_block           shubha
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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-1
_cod_database_code               7013208