Two co-crystalline M(hfac)2(IPhIN)2·M(hfac)2 (M = Mn, Co) compounds with a bis(iminoylnitroxide) biradical: structure and magnetism
Vaz, Maria G. F.; Akpinar, Handan; Guedes, Guilherme P.; Santos, Sauli; Novak, Miguel A.; Lahti, Paul M.; New Journal of Chemistry 37 (2013) 1927–; doi:10.1039/c3nj00047h

data_7053040
_publ_section_title
;
 Two co-crystalline M(hfac)2(IPhIN)2&#x00B7;M(hfac)2 (M = Mn, Co)
 compounds with a bis(iminoylnitroxide) biradical: structure and magnetism
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1927
_journal_paper_doi               10.1039/c3nj00047h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C124 H114 F48 I4 Mn4 N16 O29'
_chemical_formula_sum            'C124 H114 F48 I4 Mn4 N16 O29'
_chemical_formula_weight         3931.67
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2012-03-29T21:59:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.0000(10)
_cell_angle_beta                 115.2470(10)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   49.4750(8)
_cell_length_b                   16.4830(3)
_cell_length_c                   22.2240(4)
_cell_measurement_reflns_used    28715
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     16392.4(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0084211
_diffrn_orient_matrix_UB_12      0.0237494
_diffrn_orient_matrix_UB_13      -0.0297757
_diffrn_orient_matrix_UB_21      0.020347
_diffrn_orient_matrix_UB_22      0.0005763
_diffrn_orient_matrix_UB_23      0.0379219
_diffrn_orient_matrix_UB_31      0.0038049
_diffrn_orient_matrix_UB_32      -0.0558243
_diffrn_orient_matrix_UB_33      -0.0122622
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55721
_diffrn_reflns_theta_full        26.7
_diffrn_reflns_theta_max         26.7
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(see Blessing, R. H. (1995) Acta Cryst. A51, 33-38)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00033(4)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     837
_refine_ls_number_reflns         17170
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+55.5830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                12214
_reflns_number_total             17170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00047h.txt
_cod_data_source_block           maria6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053040