Disodium cytidine-5'-monophosphate 6.07-hydrate methanol 0.27-solvate
Gonzalez, Susana Villa; Larsen, Kristofer; Nelson, William H.; Sagstuen, Einar; Görbitz, Carl Henrik; Acta Crystallographica Section E 61 (2005) m554–m556; doi:10.1107/S160053680500471X

data_2205273
_publ_section_title
;
 Disodium cytidine-5'-monophosphate 6.07-hydrate methanol 0.27-solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m554
_journal_page_last               m556
_journal_paper_doi               10.1107/S160053680500471X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'2Na+, C9 H12 N3 O8 P 2-, 6.07H2 O, 0.27C H4 O'
_chemical_formula_moiety
'2Na+, C9 H12 N3 O8 P 2-, 6.07H2 O, 0.27C H4 O'
_chemical_formula_sum            'C9.25 H22 N3 Na2 O14.38 P'
_chemical_formula_weight         482.25
_chemical_name_systematic
;
Disodium cytidine-5'-monophosphate 6.07-hydrate methanol 0.27-solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.97500(10)
_cell_length_b                   20.4196(3)
_cell_length_c                   21.9152(4)
_cell_measurement_reflns_used    43514
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      40.29
_cell_measurement_theta_min      1.86
_cell_volume                     4016.31(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            67367
_diffrn_reflns_theta_full        40.29
_diffrn_reflns_theta_max         40.29
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.418
_refine_ls_abs_structure_details 'Flack (1983), 10733 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         24465
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.6755P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                23085
_reflns_number_total             24465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6154.cif
_cod_data_source_block           I
_cod_database_code               2205273
_cod_database_fobs_code          2205273