Anion Cluster: Assembly of Dihydrogen Phosphates for the Formation of a Cyclic Anion Octamer.
Hossain, Md Alamgir; Işıklan, Muhammet; Pramanik, Avijit; Saeed, Musabbir A.; Fronczek, Frank R.; Crystal growth & design 12 (2012) 567–571; doi:10.1021/cg201464k

data_4503012
_publ_section_title
;
 Anion Cluster: Assembly of Dihydrogen Phosphates for the Formation of a
 Cyclic Anion Octamer.
;
_journal_issue                   2
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              567
_journal_page_last               571
_journal_paper_doi               10.1021/cg201464k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C21 H33 N4 S3, 3(H2 P O4)'
_chemical_formula_sum            'C21 H39 N4 O12 P3 S3'
_chemical_formula_weight         728.65
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.2366(10)
_cell_length_b                   9.2366(10)
_cell_length_c                   63.693(6)
_cell_measurement_reflns_used    9362
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      69.6
_cell_measurement_theta_min      3.4
_cell_volume                     4705.9(8)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            20434
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         70.0
_diffrn_reflns_theta_min         2.0
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  0.612
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details '2490 Friedel pairs (Flack, 1983) '
_refine_ls_abs_structure_Flack   0.040(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5413
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0262P)^2^+2.9276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                5408
_reflns_number_total             5413
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg201464k_si_002.cif
_cod_data_source_block           TR2THPO4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Adding full bibliography for 4503012.cif.
;
_cod_original_sg_symbol_Hall     'P 65   '
_cod_original_sg_symbol_H-M      'P 65   '
_cod_database_code               4503012