#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000217.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_4000217
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm020721s
_journal_year                    2003
_chemical_formula_sum            'C4 H15 Cr N3 O5'
_chemical_formula_weight         237.19
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 115.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2161(9)
_cell_length_b                   16.5452(13)
_cell_length_c                   10.5250(8)
_cell_measurement_temperature    173(2)
_cell_volume                     1919.6(3)
_diffrn_ambient_temperature      173(2)
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6547
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.191
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0308
_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/[σ²(Fo²)+(0.0421P)²+0.5801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                1840
_reflns_number_total             2212
_reflns_threshold_expression     >2sigma(I)
_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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cr Cr 0.25306(3) 0.441655(19) 0.87233(3) 0.01747(12) Uani 1 1 d . . .
O1 O 0.36158(12) 0.50338(9) 0.82393(15) 0.0228(3) Uani 1 1 d . . .
O2 O 0.29623(14) 0.55118(9) 0.88640(15) 0.0258(3) Uani 1 1 d . . .
O3 O 0.13791(13) 0.45743(9) 0.94285(15) 0.0265(3) Uani 1 1 d . . .
O4 O 0.14869(12) 0.37245(9) 0.91405(15) 0.0255(3) Uani 1 1 d . . .
N1 N 0.12858(16) 0.44541(11) 0.66286(18) 0.0221(4) Uani 1 1 d . . .
H1C H 0.060(2) 0.4516(13) 0.658(2) 0.020(6) Uiso 1 1 d . . .
H1D H 0.141(2) 0.4902(14) 0.625(2) 0.017(5) Uiso 1 1 d . . .
N2 N 0.31192(16) 0.34140(11) 0.80571(19) 0.0227(4) Uani 1 1 d . . .
H2 H 0.277(2) 0.3057(15) 0.808(3) 0.030(7) Uiso 1 1 d . . .
N3 N 0.39961(16) 0.41398(12) 1.06292(19) 0.0229(4) Uani 1 1 d . . .
H3C H 0.380(2) 0.4106(15) 1.129(3) 0.026(6) Uiso 1 1 d . . .
H3D H 0.448(2) 0.4506(15) 1.079(2) 0.023(6) Uiso 1 1 d . . .
C1 C 0.1433(2) 0.37281(14) 0.5889(2) 0.0291(5) Uani 1 1 d . . .
H1A H 0.1153 0.3846 0.4875 0.035 Uiso 1 1 calc R . .
H1B H 0.0941 0.3277 0.5983 0.035 Uiso 1 1 calc R . .
C2 C 0.2759(2) 0.34969(14) 0.6539(2) 0.0294(5) Uani 1 1 d . . .
H2A H 0.2878 0.2980 0.6140 0.035 Uiso 1 1 calc R . .
H2B H 0.3248 0.3921 0.6360 0.035 Uiso 1 1 calc R . .
C3 C 0.44182(18) 0.32952(14) 0.9007(2) 0.0306(5) Uani 1 1 d . . .
H3A H 0.4917 0.3718 0.8844 0.037 Uiso 1 1 calc R . .
H3B H 0.4696 0.2759 0.8846 0.037 Uiso 1 1 calc R . .
C4 C 0.45229(19) 0.33522(13) 1.0491(2) 0.0294(5) Uani 1 1 d . . .
H4A H 0.4077 0.2901 1.0673 0.035 Uiso 1 1 calc R . .
H4B H 0.5385 0.3320 1.1181 0.035 Uiso 1 1 calc R . .
O5 O 0.26281(19) 0.17436(11) 0.8092(2) 0.0441(5) Uani 1 1 d . . .
H5A H 0.299(4) 0.157(2) 0.888(4) 0.093(15) Uiso 1 1 d . . .
H5B H 0.268(2) 0.1369(18) 0.758(3) 0.038(8) Uiso 1 1 d . . .
