Charge density distribution and theoretical analysis of low and high energy phosphate esters
Mermer, Adrian; Lis, Tadeusz; Starynowicz, Przemyslaw; RSC Adv.  (2015) –; doi:10.1039/C5RA12605C

data_7223159
_publ_section_title
;
 Charge density distribution and theoretical analysis of low and high
 energy phosphate esters
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12605C
_journal_year                    2015
_chemical_formula_sum            'C3 H8 N O6 P'
_chemical_formula_weight         185.07
_chemical_name_common            'ammonium dihydrogen phosphoenolpyruvate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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             '06-Nov-11 T14:46:25-00:00'
_audit_creation_method           'XD routine XDCIF'
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6460(7)
_cell_length_b                   13.0224(9)
_cell_length_c                   7.4486(6)
_cell_measurement_reflns_used    57554
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      69.9972
_cell_measurement_theta_min      2.7759
_cell_volume                     1420.64(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      85(2)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116955
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         77.8951
_diffrn_reflns_theta_min         3.0620
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.5433
_exptl_crystal_size_mid          0.4351
_exptl_crystal_size_min          0.1822
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.115(9)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Gaussian   isotropic'
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.014
_refine_ls_shift/su_max          0.00036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = [Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))]^2^
        where
     calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.20 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.014
_reflns_number_gt                13369
_reflns_number_total             15165
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            c5ra12605c2.cif
_cod_data_source_block           nh4pep
_cod_database_code               7223159