Hydrated sodium cytidine-5'-monophosphate
Gh. Borodi; A. Hernanz; I. Bratu; Mihaela Pop; R. Navarro; Acta Crystallographica Section E 57 (2001) m514–m516; doi:10.1107/S1600536801016786

data_2200667
_publ_section_title
;
 Hydrated sodium cytidine-5'-monophosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m514
_journal_page_last               m516
_journal_paper_doi               10.1107/S1600536801016786
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2Na 1+, C9 H4 N3 O8 P 2-, 6.5H6 O'
_chemical_formula_moiety         '2Na 1+, C9 H4 N3 O8 P 2-, 6.5H6 O'
_chemical_formula_sum            'C9 H25 N3 Na2 O14.5 P'
_chemical_formula_weight         484.27
_chemical_name_systematic
;
 Hydrated sodium cytidine-5'-monophosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.410(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.042(2)
_cell_length_b                   8.924(2)
_cell_length_c                   16.091(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      13
_cell_volume                     2010.4(7)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'CAD-4-PC Software'
_computing_molecular_graphics    'DIAMOND (Pennington, 1999)'
_computing_publication_material  'SHELXTL97 and PLATON (Spek, 1999)'
_computing_structure_refinement  SHELXTL97
_computing_structure_solution
'SHELXTL97 (Sheldrick, 1997) and SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0944
_diffrn_reflns_av_sigmaI/netI    .1425
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3930
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .257
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .30
_refine_diff_density_max         .530
_refine_diff_density_min         -.414
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .1(3)
_refine_ls_extinction_coef       .016(3)
_refine_ls_extinction_method     SHELXTL97
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          .1644
_refine_ls_R_factor_gt           .0613
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1092P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1860
_reflns_number_gt                2202
_reflns_number_total             3756
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C9 H25 N3 Na2 O14.50 P'
_cod_database_code               2200667