Crystal structure of diaquadisodium [1-(ethoxy-hydroxyphosphoryl)-1-hydroxy- ethyl]phosphonic acid diethyl ester, Na~2~(H~2~O)~2~[(C~2~H~5~OPO~2~) ~2~C(CH~3~)OH], a pro-drug derivative for etidronate
Monteil, M.; Barbey, C.; Neuman, A.; Prangé, T.; Lecouvey, M.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 411–412; doi:

data_8101808
_publ_section_title
;
Crystal structure of diaquadisodium [1-(ethoxy-hydroxyphosphoryl)-1-hydroxy-
ethyl]phosphonic acid diethyl ester, Na~2~(H~2~O)~2~[(C~2~H~5~OPO~2~)
~2~C(CH~3~)OH], a pro-drug derivative for etidronate
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              411
_journal_page_last               412
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C6 H18 Na2 O9 P2'
_chemical_formula_weight         344.14
_chemical_name_common
;
disodium sym-diethyl etidronate dihydrate
;
_chemical_name_systematic
; 
disodium [1-(ethoxy-hydroxy-phosphoryl)-1-hydroxy-ethyl]-phosphonic acid 
diethyl ester dihydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.24(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.273(11)
_cell_length_b                   6.226(2)
_cell_length_c                   17.835(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     1440.3(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3893
_diffrn_reflns_theta_full        65.91
_diffrn_reflns_theta_max         65.91
_diffrn_reflns_theta_min         3.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0697
_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^)+(0.1100P)^2^+2.8792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.1894
_reflns_number_gt                2142
_reflns_number_total             2337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1569.cff
_cod_data_source_block           mm7
_cod_original_cell_volume        1440.3(17)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8101808