Crystal structure and sequential dehydration transitions of disodium guanosine 5'-monophosphate tetrahydrate
Tsubonoya, Masaaki; Murofushi, Akitaka; Yamamura, Shigefumi; Sugawara, Yoko; Acta Crystallographica Section C 74 (2018) 1153–1159; doi:10.1107/S2053229618012639

data_2021236
_publ_section_title
;
 Crystal structure and sequential dehydration transitions of disodium
 guanosine 5'-monophosphate tetrahydrate
;
_journal_coeditor_code           UK3159
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1153
_journal_page_last               1159
_journal_paper_doi               10.1107/S2053229618012639
_journal_volume                  74
_journal_year                    2018
_chemical_absolute_configuration rm
_chemical_formula_iupac          '2Na +, C10 H12 N5 O8 P 2-, 4H2 O'
_chemical_formula_moiety         '2(Na +), (C10 H12 N5 O8 P 2-), 4(H2 O)'
_chemical_formula_sum            'C10 H20 N5 Na2 O12 P'
_chemical_formula_weight         479.26
_chemical_name_common
;
Disodium guanosine 5'-monophosphate tetrahydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.796(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5965(8)
_cell_length_b                   10.7222(17)
_cell_length_c                   15.710(3)
_cell_measurement_reflns_used    527
_cell_measurement_temperature    299.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     931.6(3)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2006)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2006)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      299.0(10)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku MERCURY CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7321
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.255
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1155 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0357P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                3700
_reflns_number_total             4037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            uk3159sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021236.cif.'
_cod_database_code               2021236
_cod_database_fobs_code          2021236
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              93892
_shelx_res_checksum              47433