Phosphorus-Nitrogen Donor Interaction Leading to Atrane Formation in Phosphate and Oxyphosphorane Compositions. Implications for Phosphoryl Transfer Enzymes1
Natalya V. Timosheva; A. Chandrasekaran; Robert R. Holmes; Inorganic Chemistry 43 (2004) 7403–7411; doi:10.1021/ic040073+

data_4327386
_publ_section_title
;
 Phosphorus-Nitrogen Donor Interaction Leading to Atrane Formation in
 Phosphate and Oxyphosphorane Compositions. Implications for Phosphoryl
 Transfer Enzymes1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7403
_journal_page_last               7411
_journal_paper_doi               10.1021/ic040073+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H42 N O4 P'
_chemical_formula_weight         583.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.7146(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5856(3)
_cell_length_b                   9.08540(10)
_cell_length_c                   19.1390(4)
_cell_measurement_reflns_used    5589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      4.08
_cell_volume                     3230.32(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10117
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.9294
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+1.2375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                4256
_reflns_number_total             5621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0400732B_1.cif
_cod_data_source_block           ntp18
_cod_database_code               4327386