#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:08:28 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/38/2003857.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_2003857
loop_
_publ_author_name
'Partridge, B. L.'
'Pritchard, C. E.'
_publ_section_title
;
 Two Methylated Ribonucleosides: 3-Methyluridine and 1-Methylinosine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1929
_journal_page_last               1932
_journal_paper_doi               10.1107/S0108270195003933
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Methylation of uridine.'
_chemical_formula_sum            'C10 H14 N2 O6'
_chemical_formula_weight         258.23
_chemical_name_common            3-methyluridine
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.019(4)
_cell_length_b                   6.8780(10)
_cell_length_c                   8.923(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     1132.0(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens-Stoe AED four-circle diffractometer'
_diffrn_measurement_method       ω/θ
_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  0.0090
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2182
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       Block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.604
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.40(116)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.141
_refine_ls_goodness_of_fit_obs   0.946
_refine_ls_hydrogen_treatment
;
H atoms riding on attached C;  hydroxyl H atoms riding on attached O
and rotating about the C-O bond
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.141
_refine_ls_restrained_S_obs      0.946
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         -0.043
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0951P)²+0.3094P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1254
_refine_ls_wR_factor_obs         0.1029
_reflns_number_observed          1964
_reflns_number_total             2003
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1267.cif
_cod_data_source_block           1
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.3094P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0951P)^2^+0.3094P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1132.0(4)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2003857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
N(1) 1 0.95799(10) 0.8624(3) 0.7575(2) 0.0264(4) Uani d . N
C(2) 1 1.00399(12) 1.0088(3) 0.7492(3) 0.0330(5) Uani d . C
O(2) 1 0.99479(14) 1.1782(3) 0.7725(4) 0.0634(7) Uani d . O
N(3) 1 1.06089(10) 0.9487(3) 0.7077(2) 0.0337(5) Uani d . N
C(3) 1 1.1097(2) 1.1028(5) 0.6970(5) 0.0601(9) Uani d . C
H(3A) 1 1.0916(2) 1.2274(5) 0.7121(5) 0.080 Uiso d R H
H(3B) 1 1.1124(2) 1.0984(5) 0.5920(5) 0.080 Uiso d R H
H(3C) 1 1.1571(2) 1.0829(5) 0.7799(5) 0.080 Uiso d R H
C(4) 1 1.07778(11) 0.7567(4) 0.6883(3) 0.0325(5) Uani d . C
O(4) 1 1.13293(9) 0.7197(3) 0.6621(2) 0.0474(5) Uani d . O
C(5) 1 1.02737(13) 0.6155(4) 0.6999(3) 0.0353(5) Uani d . C
H(5) 1 1.03432(13) 0.4802(4) 0.6835(3) 0.080 Uiso d R H
C(6) 1 0.97048(13) 0.6716(3) 0.7329(3) 0.0318(5) Uani d . C
H(6) 1 0.93771(13) 0.5738(3) 0.7404(3) 0.080 Uiso d R H
C(1') 1 0.89837(10) 0.9155(3) 0.8078(2) 0.0248(4) Uani d . C
H(1') 1 0.90628(10) 1.0439(3) 0.8536(2) 0.080 Uiso d R H
C(2') 1 0.82324(10) 0.9027(3) 0.6706(2) 0.0235(4) Uani d . C
H(2') 1 0.82174(10) 0.7977(3) 0.5985(2) 0.080 Uiso d R H
O(2') 1 0.80492(9) 1.0796(2) 0.5827(2) 0.0311(4) Uani d . O
H(2'1) 1 0.7698(10) 1.0623(10) 0.4975(17) 0.047 Uiso calc R H
C(3') 1 0.77541(11) 0.8540(3) 0.7652(2) 0.0267(5) Uani d . C
H(3') 1 0.73120(11) 0.7906(3) 0.6978(2) 0.080 Uiso d R H
O(3') 1 0.76218(9) 1.0216(3) 0.8418(2) 0.0406(5) Uani d . O
H(3'1) 1 0.7256(12) 1.0767(32) 0.7793(17) 0.061 Uiso calc R H
C(4') 1 0.82484(11) 0.7180(3) 0.8981(3) 0.0286(5) Uani d . C
H(4') 1 0.81685(11) 0.7422(3) 0.9958(3) 0.080 Uiso d R H
O(4') 1 0.89813(8) 0.7792(3) 0.9258(2) 0.0318(4) Uani d . O
C(5') 1 0.81565(14) 0.5031(4) 0.8629(3) 0.0373(5) Uani d . C
H(5'A) 1 0.77322(14) 0.4572(4) 0.8772(3) 0.080 Uiso d R H
H(5'B) 1 0.85686(14) 0.4345(4) 0.9379(3) 0.080 Uiso d R H
O(5') 1 0.80923(10) 0.4642(3) 0.6999(2) 0.0391(4) Uani d . O
H(5') 1 0.8171(20) 0.3486(11) 0.6911(13) 0.059 Uiso calc R H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.0060
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(6) N(1) C(2) 121.4(2) n
C(6) N(1) C(1') 120.4(2) n
C(2) N(1) C(1') 118.0(2) n
O(2) C(2) N(1) 122.8(2) n
O(2) C(2) N(3) 121.8(2) n
N(1) C(2) N(3) 115.4(2) n
C(2) N(3) C(4) 125.4(2) y
C(2) N(3) C(3) 115.9(2) y
C(4) N(3) C(3) 118.5(2) y
O(4) C(4) N(3) 119.7(2) n
O(4) C(4) C(5) 125.3(2) n
N(3) C(4) C(5) 115.0(2) n
C(6) C(5) C(4) 120.2(2) n
C(5) C(6) N(1) 122.4(2) n
O(4') C(1') N(1) 107.5(2) y
O(4') C(1') C(2') 105.8(2) y
N(1 C(1') C(2') 113.8(2) y
O(2') C(2') C(1') 110.9(2) n
O(2') C(2') C(3') 114.1(2) n
C(1') C(2') C(3') 101.6(2) n
O(3') C(3') C(4') 108.0(2) n
O(3') C(3') C(2') 111.1(2) n
C(4') C(3') C(2') 101.8(2) n
O(4') C(4') C(5') 110.7(2) n
O(4') C(4') C(3') 105.1(2) n
C(5') C(4') C(3') 116.6(2) n
C(1') O(4') C(4') 111.21(15) n
O(5') C(5') C(4') 110.5(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(6) 1.370(3) y
N(1) C(2) 1.386(3) y
N(1) C(1') 1.475(3) y
C(2) O(2) 1.210(3) n
C(2) N(3) 1.391(3) y
N(3) C(4) 1.391(3) y
N(3) C(3) 1.469(3) y
C(4) O(4) 1.240(3) n
C(4) C(5) 1.433(3) y
C(5) C(6) 1.339(3) y
C(1') O(4') 1.411(3) y
C(1') C(2') 1.529(3) y
C(2') O(2') 1.417(3) n
C(2') C(3') 1.539(3) y
C(3') O(3') 1.416(3) n
C(3') C(4') 1.533(3) y
C(4') O(4') 1.452(3) y
C(4') C(5') 1.507(3) y
C(5') O(5') 1.435(3) n
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 89976
