Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a large spin ground state in pyridyloximate chemistry.
Alcazar, Laura; Cordero, Beatriz; Esteban, Jordi; Tangoulis, Vassilis; Font-Bardia, Mercè; Calvet, Teresa; Escuer, Albert; Dalton transactions (Cambridge, England : 2003) 42 (2013) 12334–12345; doi:10.1039/c3dt51329g

data_7023429
_publ_section_title
;
 Manganese clusters derived from 2-pyridylcyanoxime: new topologies and a
 large spin ground state in pyridyloximate chemistry.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12334
_journal_page_last               12345
_journal_paper_doi               10.1039/c3dt51329g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C56 H32 Mn4 N24 O8, 4(C H2 Cl2)'
_chemical_formula_sum            'C60 H40 Cl8 Mn4 N24 O8'
_chemical_formula_weight         1728.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.9923(12)
_cell_length_b                   23.9923(12)
_cell_length_c                   25.2740(16)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.34
_cell_volume                     14548.5(14)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0814
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5246
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6944
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                3460
_reflns_number_total             5246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51329g.txt
_cod_data_source_block           af19laz1na
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7023429