Binding of Phosphate with a Simple Hexaaza Polyammonium Macrocycle
Olga A. Gerasimchuk; Susan Mason; José M. Llinares; Maoping Song; Nathaniel W. Alcock; Kristin Bowman-James; Inorganic Chemistry 39 (2000) 1371–1375; doi:10.1021/ic9911116

data_4320830
_publ_section_title
;
 Binding of Phosphate with a Simple Hexaaza Polyammonium Macrocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1371
_journal_page_last               1375
_journal_paper_doi               10.1021/ic9911116
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C20 H70 N6 O32 P8'
_chemical_formula_weight         1154.58
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.918(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0197(8)
_cell_length_b                   12.5425(10)
_cell_length_c                   19.235(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.35
_cell_measurement_theta_min      16.85
_cell_volume                     2356.1(4)
_computing_cell_refinement
;
TeXsan-TeXray (Molecular Structure Corporation, 1985)
;
_computing_data_collection
;
TeXsan-TeXray (Molecular Structure Corporation, 1985)
;
_computing_data_reduction
;
TeXsan-TeXray (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'SHELXL-96 (Sheldrick, 1996)'
_computing_publication_material  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution
;
TeXsan-TeXray (Molecular Structure Corporation, 1985)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\t
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3501
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         4.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         e
_exptl_absorpt_coefficient_mu    3.705
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_obs          0.0398
_refine_ls_shift/esd_max         0.084
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+2.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1102
_refine_ls_wR_factor_obs         0.1041
_reflns_number_observed          2963
_reflns_number_total             3501
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9911116.cif
_cod_data_source_block           renew
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(16 times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+2.8200P] 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^)+(0.0566P)^2^+2.8200P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320830