A Systematic Evaluation of Molecular Recognition Phenomena. 1. Interaction between Phosphates and Nucleotides with Hexaazamacrocyclic Ligands Containing m-Xylylic Spacers
Carmen Anda; Antoni Llobet; Victoria Salvado; Joseph Reibenspies; Ramunas J. Motekaitis; Arthur E. Martell; Inorganic Chemistry 39 (2000) 2986–2999; doi:10.1021/ic990818p

data_4321125
_publ_section_title
;
 A Systematic Evaluation of Molecular Recognition Phenomena. 1.
 Interaction between Phosphates and Nucleotides with Hexaazamacrocyclic
 Ligands Containing m-Xylylic Spacers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2986
_journal_page_last               2999
_journal_paper_doi               10.1021/ic990818p
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C28 H56 N6026 P3'
_chemical_formula_weight         1078.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.72(4)
_cell_angle_beta                 83.01(4)
_cell_angle_gamma                64.81(3)
_cell_formula_units_Z            1
_cell_length_a                   8.892(3)
_cell_length_b                   9.369(4)
_cell_length_c                   16.337(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1182.2(9)
_computing_cell_refinement       'P3VAX (SIEMENS, 1990)'
_computing_data_collection       'P3VAX (SIEMENS, 1990)'
_computing_data_reduction        'XDISK (SIEMENS, 1990)'
_computing_molecular_graphics    'XP (SIEMENS, 1990)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens R3M'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       O
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4330
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.320
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0042(12)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_obs          0.0477
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[S^2^(Fo^2^)+( O.0565P)^2^+l.5800P]  where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1354
_refine_ls_wR_factor_obs         01161
_reflns_number_observed          3335
_reflns_number_total             4169
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990818p.cif
_cod_data_source_block           am82
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[S^2^(Fo^2^)+(
O.0565P)^2^+l.5800P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[S^2^(Fo^2^)+( O.0565P)^2^+l.5800P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        C28H56N6026P3
_cod_database_code               4321125