#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/97/2009785.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_2009785
loop_
_publ_author_name
'Mande, S.S.'
'Seshadri, T.P.'
'Viswamitra, M.A.'
_publ_section_title
;
 Effects of halogen substitution in nucleic acid components. Structure
 of sodium 5-bromocytidine 5'-phosphate hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               879
_journal_paper_doi               10.1107/S010827019300945X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Na 1+, C9 H11 Br1 N3 O8 P1 1-, 1.25H2 O1'
_chemical_formula_sum            'C9 H13.5 Br N3 Na O9.25 P'
_chemical_formula_weight         445.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.7330(10)
_cell_length_b                   17.3050(10)
_cell_length_c                   19.2430(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40
_cell_measurement_theta_min      15
_cell_volume                     1576.1(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1858
_diffrn_reflns_theta_max         72
_diffrn_standards_decay_%        <4
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.35
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.88
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.95
_refine_ls_goodness_of_fit_obs   0.62
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     279
_refine_ls_number_reflns         1800
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.28
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²F'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1800
_reflns_number_total             1858
_reflns_observed_criterion       F~o~>=3\s(F~o~)
_cod_data_source_file            li1008.cif
_cod_data_source_block           li1008_structure_1_of_1
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^F' 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^F'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1576.09
_cod_original_formula_sum        'C9 H13.5 Br1 N3 Na1 O9.25 P1'
_cod_database_code               2009785
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) N -.0775(8) .3679(2) .6690(2)
C(2) C -.1927(10) .3170(3) .6210(2)
O(2) O -.1138(9) .3192(3) .5598(2)
N(3) N -.3956(9) .2669(3) .6421(2)
C(4) C -.4775(10) .2652(3) .7083(2)
N(4) N -.6882(10) .2159(3) .7250(3)
C(5) C -.3536(10) .3146(3) .7584(2)
Br(5) Br -.4765(2) .31336(4) .85130(3)
C(6) C -.1530(10) .3654(3) .7372(2)
C(1') C .1302(9) .4254(3) .6416(3)
C(2') C -.0177(10) .4944(3) .6076(2)
O(2') O .1701(9) .5309(2) .5604(2)
C(3') C -.0485(9) .5481(3) .6699(2)
O(3') O -.1103(8) .6262(2) .6555(2)
C(4') C .2370(9) .5375(3) .7045(2)
O(4') O .2923(7) .4551(2) .6969(2)
C(5') C .2613(10) .5600(3) .7801(3)
O(5') O .0508(7) .5211(2) .8209(2)
P P .0073(2) .55243(6) .89838(5)
O(5) O .2838(7) .5469(3) .9369(2)
O(6) O -.1180(8) .6312(2) .8958(2)
O(7) O -.2045(7) .4909(2) .9281(2)
Na Na .5309(5) .17610(10) .54980(10)
Ow(1) O .016(4) .6959(7) .5348(7)
Ow(2) O .506(5) .1500(9) .0129(8)
Ow(3) O .388(3) .1474(8) .9796(8)
H(14) H -.77(2) .210(6) .767(5)
H(24) H -.77(2) .190(6) .689(5)
H(6) H -.08(2) .394(5) .772(5)
H(1') H .24(2) .408(6) .605(5)
H(2') H -.22(2) .486(6) .587(5)
H(O2') H .23(2) .493(5) .514(5)
H(3') H -.21(2) .522(6) .703(5)
H(O3') H -.01(2) .648(6) .610(5)
H(4') H .37(2) .566(5) .681(5)
H(15') H .44(2) .539(5) .797(4)
H(25') H .21(2) .624(6) .780(5)
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
O(5') P O(7) 101.1(3) yes
O(7) P O(6) 112.2(2) yes
O(6) P O(5) 114.9(2) yes
O(5) P O(5') 109.0(2) yes
O(5') P O(6) 109.3(2) yes
O(5) P O(7) 109.4(2) yes
P O(5') C(5') 116.1(3) yes
O(5') C(5') C(4') 110.7(4) yes
C(5') C(4') O(4') 109.6(4) yes
C(5') C(4') C(3') 117.4(4) yes
C(1') N(1) C(6) 122.3(4) yes
N(1) C(6) C(5) 119.7(4) yes
C(6) C(5) Br(5) 120.6(4) yes
C(6) C(5) C(4) 118.5(5) yes
Br(5) C(5) C(4) 120.8(4) yes
C(5) C(4) N(4) 121.7(4) yes
C(5) C(4) N(3) 121.1(4) yes
N(4) C(4) N(3) 117.2(4) yes
C(4) N(3) C(2) 120.4(4) yes
N(3) C(2) O(2) 121.2(5) yes
N(3) C(2) N(1) 119.1(4) yes
C(6) N(1) C(2) 121.3(5) yes
O(2) C(2) N(1) 119.7(5) yes
C(2) N(1) C(1') 116.5(4) yes
N(1) C(1') O(4') 109.5(4) yes
N(1) C(1') C(2') 111.7(4) yes
C(1') C(2') O(2') 109.5(4) yes
C(1') C(2') C(3') 100.6(3) yes
O(2') C(2') C(3') 107.0(4) yes
C(2') C(3') O(3') 116.7(4) yes
C(2') C(3') C(4') 100.8(4) yes
O(3') C(3') C(4') 112.7(4) yes
C(3') C(4') O(4') 103.5(3) yes
C(4') O(4') C(1') 109.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O(7) 1.571(4) yes
P O(6) 1.487(4) yes
P O(5) 1.507(3) yes
P O(5') 1.600(3) yes
O(5') C(5') 1.437(7) yes
C(5') C(4') 1.510(4) yes
N(1) C(6) 1.360(7) yes
C(6) C(5) 1.358(7) yes
C(5) Br(5) 1.881(4) yes
C(4) C(5) 1.415(6) yes
C(4) N(4) 1.351(7) yes
C(4) N(3) 1.333(6) yes
N(3) C(2) 1.355(6) yes
C(2) O(2) 1.236(7) yes
C(2) N(1) 1.388(6) yes
N(1) C(1') 1.495(7) yes
C(1') C(2') 1.531(6) yes
C(2') O(2') 1.419(6) yes
C(2') C(3') 1.524(6) yes
C(3') O(3') 1.411(6) yes
C(3') C(4') 1.517(6) yes
C(4') O(4') 1.459(6) yes
O(4') C(1') 1.408(6) yes
