New Structural Topologies in a Series of 3d Metal Complexes with Isomeric Phenylenediacetates and 1,3,5-Tris(1-imidazolyl)benzene Ligand: Syntheses, Structures, and Magnetic and Luminescence Properties
Mukherjee, Sandip; Samanta, Dipak; Mukherjee, Partha Sarathi; Crystal Growth & Design 13 (2013) 5335–; doi:10.1021/cg4011967

data_4508492
_publ_section_title
;
 New Structural Topologies in a Series of 3d Metal Complexes with Isomeric
 Phenylenediacetates and 1,3,5-Tris(1-imidazolyl)benzene Ligand:
 Syntheses, Structures, and Magnetic and Luminescence Properties
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5335
_journal_paper_doi               10.1021/cg4011967
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C60 H50 Co3 N12 O13, 2(O)'
_chemical_formula_sum            'C60 H50 Co3 N12 O15'
_chemical_formula_weight         1355.91
_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                91.459(6)
_cell_angle_beta                 93.380(5)
_cell_angle_gamma                93.366(5)
_cell_formula_units_Z            2
_cell_length_a                   8.1702(4)
_cell_length_b                   15.7344(13)
_cell_length_c                   22.5501(15)
_cell_measurement_reflns_used    13331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.93
_cell_volume                     2887.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.1787
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27299
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.8071
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0619P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                5625
_reflns_number_total             13331
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg4011967_si_002.cif
_cod_data_source_block           2
_cod_database_code               4508492