Syntheses, Crystal Structures, and Magnetic Properties of Metal–Organic Hybrid Materials of Mn(II)/Co(II): Three-Fold Interpenetrated α-Polonium-like Network in One of Them
Mistri, Soumen; Zangrando, Ennio; Figuerola, Albert; Adhikary, Amit; Konar, Sanjit; Cano, Joan; Manna, Subal Chandra; Crystal Growth & Design 14 (2014) 3276–; doi:10.1021/cg500162x

data_4511258
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Properties of Metal--Organic
 Hybrid Materials of Mn(II)/Co(II): Three-Fold Interpenetrated
 \a-Polonium-like Network in One of Them
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3276
_journal_paper_doi               10.1021/cg500162x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C72 H56 Mn2 N8 O12, 2(H2 O)'
_chemical_formula_sum            'C72 H60 Mn2 N8 O14'
_chemical_formula_weight         1371.16
_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                83.092(2)
_cell_angle_beta                 69.4980(10)
_cell_angle_gamma                68.645(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0242(3)
_cell_length_b                   12.0925(4)
_cell_length_c                   13.6836(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1591.25(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.80.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\p and \w 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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22885
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.472
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             710
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1177P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                3845
_reflns_number_total             6540
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500162x_si_002.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 4511258--4511260.cif.'
_cod_original_cell_volume        1591.26(8)
_cod_database_code               4511258