Effects of halogen substitution in nucleic acid components. Structure of sodium 5-bromocytidine 5'-phosphate hydrate
Mande, S.S.; Seshadri, T.P.; Viswamitra, M.A.; Acta Crystallographica Section C 50 (1994) 876–879; doi:10.1107/S010827019300945X

data_2009785
_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       \w/2\q
_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/\s^2^F'
_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