Ferromagnetic Interactions in the Mn(N3)4[Ni(en)2(NO2)]2 Trinuclear Compound. Crystal Structure and Physical Properties
T. M. Rajendiran; Corine Mathonière; Stéphane Golhen; Lahcène Ouahab; Olivier Kahn; Inorganic Chemistry 37 (1998) 2651–2654; doi:10.1021/ic9708531

data_4322809
_publ_section_title
;
 Ferromagnetic Interactions in the Mn(N3)4[Ni(en)2(NO2)]2 Trinuclear
 Compound. Crystal Structure and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2651
_journal_page_last               2654
_journal_paper_doi               10.1021/ic9708531
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C8 H32 Mn N22 Ni2 O4'
_chemical_formula_weight         672.92
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.14(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.631(14)
_cell_length_b                   15.636(2)
_cell_length_c                   13.430(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.991
_cell_measurement_theta_min      4.996
_cell_volume                     2652(4)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-nonius CAD4'
_diffrn_measurement_method       \q-2\q
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3497
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_T_max  0.999934
_exptl_absorpt_correction_T_min  0.942974
_exptl_absorpt_correction_type   'Semi empirical \y scan'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.869
_refine_ls_goodness_of_fit_obs   0.827
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.872
_refine_ls_restrained_S_obs      0.827
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_obs          0.0355
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+5.5120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1110
_refine_ls_wR_factor_obs         0.0909
_reflns_number_observed          2630
_reflns_number_total             3418
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9708531.cif
_cod_data_source_block           nimn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+5.5120P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+5.5120P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2652.4(44)
_cod_database_code               4322809