Structural and Physicochemical Characterization of a Solid Solution Produced by Antisolvent Crystallization of a New Phosphoantigen
Descamps, Guillaume; Cartigny, Yohann; Sanselme, Morgane; Petit, Marie-Noëlle; Petit, Samuel; Aubin, Eric; Coquerel, Gérard; Crystal Growth & Design 9 (2009) 3910–; doi:10.1021/cg801380s

data_4509391
_publ_section_title
;
 Structural and Physicochemical Characterization of a Solid Solution
 Produced by Antisolvent Crystallization of a New Phosphoantigen
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3910
_journal_paper_doi               10.1021/cg801380s
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C2 H6 Na2 O6 P2'
_chemical_formula_weight         233.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-07-09T20:08:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.575(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1560(12)
_cell_length_b                   6.8098(8)
_cell_length_c                   11.0334(12)
_cell_measurement_temperature    293(2)
_cell_volume                     794.54(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4352
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.4285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                1528
_reflns_number_total             1611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801380ssup2.cif
_cod_data_source_block           cethylpm
_cod_database_code               4509391