#------------------------------------------------------------------------------
#$Date: 2014-07-11 19:04:56 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120072 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/03/2300371.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300371
loop_
_publ_author_name
'Coome, J. A.'
'Goeta, A. E.'
'Howard, J. A. K.'
'Probert, M. R.'
_publ_section_title
;
 <i>Masquerade</i>: removing non-sample scattering from integrated
 reflection intensities
;
_journal_coeditor_code           HE5538
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              292
_journal_page_last               298
_journal_volume                  45
_journal_year                    2012
_chemical_formula_moiety         'C9 H13 N3 O5'
_chemical_formula_sum            'C9 H13 N3 O5'
_chemical_formula_weight         243.22
_chemical_name_common            cytidine
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0784(3)
_cell_length_b                   13.9046(10)
_cell_length_c                   14.6992(10)
_cell_measurement_temperature    2.00(10)
_cell_volume                     1037.96(12)
_computing_cell_refinement       'Apex II (Bruker, 2010)'
_computing_data_collection       'Apex II (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      2.00(10)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'XIPHOS four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9630
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0761 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8445.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.244
_refine_ls_abs_structure_details 'Not refined as all light-atom structure'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0431P)^2^+0.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1916
_reflns_number_total             2456
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    he5538.cif
_[local]_cod_data_source_block   cytidine_2k
_cod_database_code               2300371
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
O O4 0.0496(4) 0.67555(11) 0.44839(8) 0.0117(4) Uani d . 1 1
H H4 0.0239 0.6560 0.3950 0.018 Uiso calc R 1 1
N N1 0.1182(4) 0.46426(12) 0.67742(10) 0.0082(4) Uani d . 1 1
O O5 -0.1453(3) 0.41486(10) 0.42909(9) 0.0121(4) Uani d . 1 1
H H5 -0.0444 0.4305 0.3863 0.018 Uiso calc R 1 1
N N2 0.4615(4) 0.40068(13) 0.76938(10) 0.0093(4) Uani d . 1 1
O O3 -0.0475(3) 0.71677(10) 0.63188(8) 0.0109(4) Uani d . 1 1
H H3 -0.1203 0.7403 0.5857 0.016 Uiso calc R 1 1
C C5 -0.0654(5) 0.54615(15) 0.66010(12) 0.0089(5) Uani d . 1 1
H H5A -0.1363 0.5708 0.7191 0.011 Uiso calc R 1 1
O O2 -0.2749(3) 0.51363(10) 0.60459(8) 0.0091(3) Uani d . 1 1
N N3 0.6470(4) 0.25597(13) 0.73486(10) 0.0123(4) Uani d . 1 1
H H3A 0.7533 0.2638 0.7816 0.015 Uiso calc R 1 1
H H3B 0.6586 0.2038 0.7012 0.015 Uiso calc R 1 1
O O1 0.2930(3) 0.54968(10) 0.79465(8) 0.0103(3) Uani d . 1 1
C C1 0.2956(5) 0.47393(15) 0.74938(12) 0.0095(5) Uani d . 1 1
C C2 0.4694(5) 0.32267(15) 0.71530(12) 0.0100(5) Uani d . 1 1
C C8 -0.2618(5) 0.55944(14) 0.51559(12) 0.0088(5) Uani d . 1 1
H H8 -0.3876 0.6147 0.5141 0.011 Uiso calc R 1 1
C C9 -0.3374(5) 0.48805(15) 0.44212(12) 0.0103(5) Uani d . 1 1
H H9A -0.5072 0.4577 0.4586 0.012 Uiso calc R 1 1
H H9B -0.3630 0.5230 0.3841 0.012 Uiso calc R 1 1
C C7 0.0187(5) 0.59789(15) 0.51006(12) 0.0090(5) Uani d . 1 1
H H7 0.1406 0.5445 0.4926 0.011 Uiso calc R 1 1
C C4 0.1191(5) 0.38328(15) 0.62465(12) 0.0103(5) Uani d . 1 1
H H4A -0.0035 0.3775 0.5761 0.012 Uiso calc R 1 1
C C3 0.2917(5) 0.31144(15) 0.64051(12) 0.0115(5) Uani d . 1 1
H H3C 0.2950 0.2555 0.6034 0.014 Uiso calc R 1 1
C C6 0.0735(5) 0.62804(14) 0.60846(12) 0.0093(5) Uani d . 1 1
H H6 0.2667 0.6291 0.6216 0.011 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O4 0.0160(10) 0.0124(8) 0.0067(6) -0.0011(7) 0.0004(6) 0.0010(5)
N1 0.0072(12) 0.0076(9) 0.0098(7) 0.0009(7) -0.0004(7) 0.0014(6)
O5 0.0141(11) 0.0108(8) 0.0115(6) 0.0008(7) 0.0036(6) -0.0003(5)
N2 0.0098(12) 0.0095(9) 0.0085(7) 0.0001(8) 0.0004(7) -0.0002(6)
O3 0.0142(11) 0.0089(7) 0.0094(6) 0.0031(7) -0.0015(6) -0.0003(5)
C5 0.0068(14) 0.0105(11) 0.0094(8) 0.0003(8) -0.0006(8) -0.0006(7)
O2 0.0072(10) 0.0120(7) 0.0082(6) -0.0013(6) -0.0004(6) 0.0023(5)
N3 0.0165(14) 0.0100(9) 0.0105(7) 0.0026(8) -0.0007(7) -0.0008(6)
O1 0.0116(10) 0.0099(8) 0.0095(6) 0.0004(6) -0.0012(6) -0.0017(5)
C1 0.0085(15) 0.0126(11) 0.0074(8) -0.0015(9) 0.0033(8) 0.0023(7)
C2 0.0100(15) 0.0100(11) 0.0100(8) -0.0044(9) 0.0021(8) 0.0037(7)
C8 0.0095(14) 0.0090(10) 0.0078(7) 0.0005(9) 0.0008(8) 0.0019(7)
C9 0.0103(15) 0.0121(11) 0.0086(8) -0.0008(9) 0.0011(9) -0.0001(7)
C7 0.0119(15) 0.0075(10) 0.0076(8) -0.0001(9) 0.0010(8) -0.0008(7)
C4 0.0100(14) 0.0126(11) 0.0082(8) -0.0029(8) -0.0005(8) 0.0004(7)
C3 0.0157(16) 0.0094(11) 0.0096(8) -0.0023(9) -0.0010(8) -0.0007(7)
C6 0.0105(14) 0.0089(11) 0.0084(8) 0.0010(8) -0.0001(8) -0.0015(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C5 117.29(15)
C4 N1 C5 122.24(17)
C4 N1 C1 120.46(18)
C2 N2 C1 119.77(18)
N1 C5 C6 111.22(18)
O2 C5 N1 108.91(16)
O2 C5 C6 107.25(15)
C5 O2 C8 110.11(15)
N2 C1 N1 119.59(17)
O1 C1 N1 118.64(18)
O1 C1 N2 121.76(18)
N2 C2 C3 121.5(2)
N3 C2 N2 117.15(19)
N3 C2 C3 121.31(19)
O2 C8 C9 110.00(15)
O2 C8 C7 104.13(16)
C9 C8 C7 115.36(17)
O5 C9 C8 113.00(19)
O4 C7 C8 113.87(17)
O4 C7 C6 112.03(16)
C8 C7 C6 102.46(16)
C3 C4 N1 120.9(2)
C4 C3 C2 117.49(19)
O3 C6 C5 108.94(18)
O3 C6 C7 112.82(17)
C7 C6 C5 100.36(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O4 C7 1.419(2)
N1 C5 1.493(3)
N1 C1 1.396(3)
N1 C4 1.367(2)
O5 C9 1.423(3)
N2 C1 1.354(3)
N2 C2 1.345(3)
O3 C6 1.421(3)
C5 O2 1.415(3)
C5 C6 1.540(3)
O2 C8 1.456(2)
N3 C2 1.325(3)
O1 C1 1.246(2)
C2 C3 1.431(3)
C8 C9 1.516(3)
C8 C7 1.524(3)
C7 C6 1.531(2)
C4 C3 1.349(3)
_cod_database_fobs_code 2300371
_journal_paper_doi 10.1107/S0021889812000702