Rare Azido-Bridged Manganese(II) Systems: Syntheses, Crystal Structures, and Magnetic Properties
A. K. Ghosh; D. Ghoshal; E. Zangrando; J. Ribas; N. Ray Chaudhuri; Inorganic Chemistry 44 (2005) 1786–1793; doi:10.1021/ic048466w

data_4300841
_publ_contact_author_name        'Nirmalendu Ray Chaudhuri'
_publ_section_title
;
Rare Azido-Bridged Manganese(II) Systems: Syntheses, Crystal Structures,
and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1786
_journal_page_last               1793
_journal_paper_doi               10.1021/ic048466w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C10 H12 Cl Mn N5 O5, H2 O'
_chemical_formula_sum            'C10 H14 Cl Mn N5 O5'
_chemical_formula_weight         374.65
_chemical_name_systematic
;
catena-(4,4'-bipyridine-N,N'oxide)-chloro-azido-bisaquo-manganese(II) hydrated
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.86(2)
_cell_angle_beta                 113.33(2)
_cell_angle_gamma                96.39(3)
_cell_formula_units_Z            2
_cell_length_a                   7.060(3)
_cell_length_b                   10.345(3)
_cell_length_c                   11.697(4)
_cell_measurement_temperature    293(2)
_cell_volume                     725.4(5)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Supergui'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6538
_diffrn_reflns_theta_full        64.82
_diffrn_reflns_theta_max         64.82
_diffrn_reflns_theta_min         16.81
_exptl_absorpt_coefficient_mu    9.411
_exptl_absorpt_correction_T_max  0.2414
_exptl_absorpt_correction_T_min  0.1488
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;

Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56

Cubic fit to sin(theta)/lambda - 24 parameters

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0617
_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^)+(0.1527P)^2^+0.0896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                1866
_reflns_number_total             1986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048466wsi20041215_040536_1.cif
_cod_data_source_block           ind340
_cod_database_code               4300841