Rational design of manganese-μ-azido 3D compounds by using diazines as co-ligands: synthesis, structure and magnetic behaviour
Vicente, Ramon; Bitschnau, Brigitte; Egger, Andreas; Sodin, Beate; Mautner, Franz A.; Dalton Transactions  (2009) 5120–5126; doi:10.1039/b900417c

data_7001583
_publ_section_title
;
 Rational design of manganese-\m-azido 3D compounds by using diazines
 as co-ligands: synthesis, structure and magnetic behaviour
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5120
_journal_page_last               5126
_journal_paper_doi               10.1039/b900417c
_journal_year                    2009
_chemical_formula_moiety         'C5 H6 Mn N8'
_chemical_formula_sum            'C5 H6 Mn N8'
_chemical_formula_weight         233.12
_chemical_name_common            (Mn(N3)2(Me-pyz))n
_chemical_name_systematic
;
?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.856(3)
_cell_length_b                   30.592(6)
_cell_length_c                   7.4310(15)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      7.2
_cell_volume                     3604.5(12)
_computing_molecular_graphics    'SHELXTL/PC v.5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL/PC v.5.03 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.79
_diffrn_measured_fraction_theta_max 1.79
_diffrn_measurement_device       'mod. STOE 4-circle diffractometer'
_diffrn_measurement_method       \w-scans
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3878
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  '100 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.123
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.147
_refine_ls_restrained_S_gt       1.117
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+3.5023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1042
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1494
_reflns_number_total             1724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900417c.txt
_cod_data_source_block           fm409new
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3604.5(13)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7001583