Stabilization of Magnetic Ordering Observed for the Bridging NCN Group
Jordan L. Arthur; Curtis E. Moore; Arnold L. Rheingold; Joel S. Miller; Inorganic Chemistry 50 (2011) 2735–2737; doi:10.1021/ic200083j

data_4324816
_publ_section_title
;
 Stabilization of Magnetic Ordering Observed for the Bridging NCN Group
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2735
_journal_page_last               2737
_journal_paper_doi               10.1021/ic200083j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         C54H32MnN8(0.125(CH2Cl2))
_chemical_formula_sum            'C54.13 H32.25 Cl0.25 Mn N8'
_chemical_formula_weight         858.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 107.230(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6731(15)
_cell_length_b                   22.610(2)
_cell_length_c                   11.5115(9)
_cell_measurement_reflns_used    6603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.57
_cell_measurement_theta_min      3.91
_cell_volume                     4393.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19749
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         63.81
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.4424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Dark-Brown
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1769
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_platon_squeeze_details
; 
 SQUEEZE found two voids containing half of a disordered dichloromethane 
 molecule. Its formula was added to the formula for the unit-cell and its 
 electron density removed. 
;
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         7074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0759P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1474
_reflns_number_gt                5367
_reflns_number_total             7074
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200083j_si_001.cif
_cod_data_source_block           jsm167
_cod_original_cell_volume        4393.5(6)
_cod_database_code               4324816