#------------------------------------------------------------------------------
#$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $
#$Revision: 5312 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000047.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000047
_journal_name_full               'Chemistry of Materials'
_journal_year                    2001
_chemical_formula_sum            'C4 H4 Mn N8 O2'
_chemical_formula_weight         251.09
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.622(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4216(2)
_cell_length_b                   10.0990(5)
_cell_length_c                   6.5008(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     415.66(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.71
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7703
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   SORTAV
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             250
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_ls_extinction_coef       0.038(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0262
_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^)+(0.0509P)^2^+0.0506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                854
_reflns_number_total             991
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4000047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.5000 0.0000 0.02218(17) Uani 1 2 d S . .
O1 O 0.29699(18) 0.40456(11) 0.13666(17) 0.0270(3) Uani 1 1 d . . .
N1 N 0.0207(3) 0.64185(15) 0.2536(2) 0.0371(4) Uani 1 1 d . . .
N2 N 0.0974(2) 0.74650(14) 0.2924(2) 0.0266(3) Uani 1 1 d . . .
N4 N 0.39739(19) 0.45110(14) 0.3157(2) 0.0216(3) Uani 1 1 d . . .
C1 C 0.3746(3) 0.39282(17) 0.4963(3) 0.0282(4) Uani 1 1 d . . .
C2 C 0.5236(3) 0.55878(17) 0.3184(3) 0.0287(4) Uani 1 1 d . . .
N3 N 0.1731(2) 0.85039(15) 0.3352(3) 0.0376(4) Uani 1 1 d . . .
H1 H 0.294(3) 0.324(2) 0.484(3) 0.035(5) Uiso 1 1 d . . .
H2 H 0.525(4) 0.596(2) 0.184(4) 0.048(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0245(2) 0.0168(2) 0.0237(2) -0.00129(12) -0.00052(14) 0.00014(11)
O1 0.0281(6) 0.0276(6) 0.0229(6) -0.0058(5) -0.0029(4) 0.0028(4)
N1 0.0435(9) 0.0299(8) 0.0385(9) -0.0130(6) 0.0087(7) -0.0046(6)
N2 0.0275(7) 0.0268(8) 0.0256(7) -0.0050(6) 0.0048(5) 0.0035(6)
N4 0.0204(6) 0.0217(7) 0.0217(6) -0.0019(5) 0.0002(5) 0.0005(5)
C1 0.0309(9) 0.0262(8) 0.0272(8) 0.0019(7) 0.0038(7) -0.0086(7)
C2 0.0323(9) 0.0284(9) 0.0254(8) 0.0042(7) 0.0047(7) -0.0053(7)
N3 0.0363(8) 0.0280(8) 0.0507(10) -0.0122(7) 0.0135(7) -0.0042(6)