Cationic Tripodal Receptor Assisted Formation of Anion and Anion–Water Clusters: Structural Interpretation of Dihydrogen Phosphate Cluster and Sulfate–Water Tetramer [(SO4)2–(H2O)2]4–
Hoque, Md. Najbul; Das, Gopal; Crystal Growth & Design 14 (2014) 2962–; doi:10.1021/cg500242u

data_4510558
_publ_section_title
;
 Cationic Tripodal Receptor Assisted Formation of Anion and Anion--Water
 Clusters: Structural Interpretation of Dihydrogen Phosphate Cluster and
 Sulfate--Water Tetramer [(SO4)2--(H2O)2]4--
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2962
_journal_paper_doi               10.1021/cg500242u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H34 N4 O3, 4(H2 O4 P), H2 O'
_chemical_formula_sum            'C24 H44 N4 O20 P4'
_chemical_formula_weight         832.51
_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-97
_cell_angle_alpha                65.496(6)
_cell_angle_beta                 64.074(7)
_cell_angle_gamma                61.250(6)
_cell_formula_units_Z            2
_cell_length_a                   12.8225(8)
_cell_length_b                   13.3153(7)
_cell_length_c                   13.7615(9)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.22
_cell_volume                     1789.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14383
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872.0
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.787
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1378P)^2^+3.4281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                6339
_reflns_number_total             9197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500242u_si_002.cif
_cod_data_source_block           LH4-4H2PO4-H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510558--4510562.cif.
;
_cod_original_cell_volume        1789.24(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510558