P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1
A. Chandrasekaran; Roberta O. Day; Robert R. Holmes; Inorganic Chemistry 41 (2002) 1645–1651; doi:10.1021/ic0111435

data_4317742
_publ_section_title
;
 P-O Donor Action from Carboxylate Anions with Phosphorus in the Presence
 of Hydrogen Bonding. A Model for Phosphoryl-Transfer Enzymes1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1645
_journal_page_last               1651
_journal_paper_doi               10.1021/ic0111435
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C27 H28 N O6 P'
_chemical_formula_weight         493.47
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 113.1059(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2555(4)
_cell_length_b                   28.1461(14)
_cell_length_c                   9.4194(5)
_cell_measurement_reflns_used    2180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     2500.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius Kappa-CCD area detector'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9629
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+2.5195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3101
_reflns_number_total             4001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0111435_2.cif
_cod_data_source_block           acp53(1B)
_cod_database_code               4317742