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_7053039
_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         'C62 H46 Co2 F24 I2 N8 O14.50'
_chemical_formula_sum            'C62 H46 Co2 F24 I2 N8 O14.5'
_chemical_formula_weight         1962.73
_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             2012-02-01T00:04:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.9340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   49.3630(7)
_cell_length_b                   16.3370(3)
_cell_length_c                   22.3090(4)
_cell_measurement_reflns_used    74696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.910
_cell_volume                     16179.2(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_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  0.1084
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            97822
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.7991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14232
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      25.292
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+67.0348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                10312
_reflns_number_total             14232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00047h.txt
_cod_data_source_block           maria4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C62 H46 Co2 F24 I2 N8 O14.50'
_cod_database_code               7053039