Phenolate- and Acetate (Both μ2-1,1 and μ2-1,3 Modes)-Bridged Linear CoII3 and CoII2MnII Trimers: Magnetostructural Studies
Anuj Kumar Sharma; Francesc Lloret; Rabindranath Mukherjee; Inorganic Chemistry 52 (2013) 4825–4833; doi:10.1021/ic302259t

data_4334567
_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
;
 Phenolate- and Acetate (Both \m2-1,1 and \m2-1,3 Modes)-Bridged Linear
 CoII3 and CoII2MnII Trimers: Magnetostructural Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4825
_journal_page_last               4833
_journal_paper_doi               10.1021/ic302259t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C46 H76 Co3 N4 O18'
_chemical_formula_sum            'C46 H76 Co3 N4 O18'
_chemical_formula_weight         1149.90
_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                80.237(5)
_cell_angle_beta                 82.414(5)
_cell_angle_gamma                86.047(5)
_cell_formula_units_Z            1
_cell_length_a                   9.453(5)
_cell_length_b                   11.049(5)
_cell_length_c                   13.381(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1363.7(11)
_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    'SIR97(Altomare, et. al. 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9203
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_T_max  0.9090
_exptl_absorpt_correction_T_min  0.8292
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       Block
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.6055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                5451
_reflns_number_total             6503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302259t_si_002_2.cif
_cod_data_source_block           Co3
_cod_database_code               4334567