Synthesis and Properties of Diphenoxo-Bridged CoII, NiII, CuII, and ZnII Complexes of a New Tripodal Ligand: Generation and Properties of MII-Coordinated Phenoxyl Radical Species
Atasi Mukherjee; Francesc Lloret; Rabindranath Mukherjee; Inorganic Chemistry 47 (2008) 4471–4480; doi:10.1021/ic701283b

data_4304026
_publ_contact_author
; Rabindranath Mukherjee
  Department of Chemistry
  Indian Institute of Technology
  Kanpur 208016
  INDIA
;
_publ_contact_author_email       RNM@IITK.AC.IN
_publ_contact_author_fax         '+91 (512) 2597437'
_publ_contact_author_phone       '+91 (512) 2597437'
_publ_section_title
;
Synthesis and Properties of Diphenoxo-Bridged CoII, NiII, CuII, and
ZnII Complexes of a New Tripodal Ligand: Generation and Properties of
MII-Coordinated Phenoxyl Radical Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4471
_journal_page_last               4480
_journal_paper_doi               10.1021/ic701283b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C60 H76 N4 O6 Zn2'
_chemical_formula_sum            'C60 H76 N4 O6 Zn2'
_chemical_formula_weight         1079.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.542(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   40.963(5)
_cell_length_b                   14.032(5)
_cell_length_c                   20.353(5)
_cell_measurement_temperature    100(2)
_cell_volume                     11271(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_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    'SHELXLS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1114
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37188
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.9151
_exptl_absorpt_correction_T_min  0.8399
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1049P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                7718
_reflns_number_total             13875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701283b-file004_1.cif
_cod_data_source_block           24aprc
_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_database_code               4304026