#------------------------------------------------------------------------------
#$Date: 2025-08-21 04:34:05 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/05/4510560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4510560
loop_
_publ_author_name
'Hoque, Md. Najbul'
'Das, Gopal'
_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 & Design'
_journal_page_first              2962
_journal_paper_doi               10.1021/cg500242u
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H34 N4 O3, 2(O4 S), H2 O'
_chemical_formula_sum            'C24 H36 N4 O12 S2'
_chemical_formula_weight         636.71
_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                92.034(2)
_cell_angle_beta                 107.203(2)
_cell_angle_gamma                110.886(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5903(3)
_cell_length_b                   12.1999(4)
_cell_length_c                   12.6930(4)
_cell_measurement_reflns_used    3664
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      2.21
_cell_volume                     1445.28(8)
_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      296(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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21536
_diffrn_reflns_theta_full        28.55
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672.0
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1101P)²+1.2779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1885
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                7154
_reflns_number_total             7353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500242u_si_002.cif
_cod_data_source_block           LH4-2SO4-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_sg_symbol_H-M      P-1
_cod_database_code               4510560
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.74008(6) 0.98551(5) 0.42203(5) 0.03410(16) Uani 1 1 d .
S2 S 0.33188(8) 0.11383(7) 0.06978(6) 0.0512(2) Uani 1 1 d .
N1 N 0.0091(2) 0.23887(16) 0.21140(16) 0.0354(4) Uani 1 1 d .
N2 N -0.0530(2) 0.85237(17) 0.33974(17) 0.0368(4) Uani 1 1 d .
H2NA H 0.0064 0.8885 0.4079 0.055 Uiso 1 1 calc R
H2NB H -0.1385 0.8548 0.3310 0.055 Uiso 1 1 calc R
H2NC H -0.0184 0.8891 0.2890 0.055 Uiso 1 1 calc R
N3 N 0.5251(2) 0.84221(18) 0.62497(18) 0.0385(4) Uani 1 1 d .
H3NB H 0.5920 0.8866 0.5982 0.058 Uiso 1 1 calc R
H3NC H 0.5655 0.8387 0.6963 0.058 Uiso 1 1 calc R
H3NA H 0.4604 0.8743 0.6194 0.058 Uiso 1 1 calc R
N4 N 0.4973(3) 0.8884(2) 0.13850(19) 0.0510(6) Uani 1 1 d .
H4NB H 0.5570 0.9103 0.2086 0.076 Uiso 1 1 calc R
H4NA H 0.4512 0.9373 0.1230 0.076 Uiso 1 1 calc R
H4NC H 0.5467 0.8915 0.0921 0.076 Uiso 1 1 calc R
C14 C 0.4550(2) 0.7220(2) 0.56062(19) 0.0342(4) Uani 1 1 d .
C3 C -0.0948(3) 0.4954(2) 0.29665(19) 0.0347(5) Uani 1 1 d .
C11 C 0.3245(2) 0.4965(2) 0.43791(19) 0.0351(5) Uani 1 1 d .
C6 C -0.0672(2) 0.72898(19) 0.32546(19) 0.0328(4) Uani 1 1 d .
C4 C -0.1935(3) 0.5302(2) 0.2231(2) 0.0393(5) Uani 1 1 d .
H4 H -0.2686 0.4756 0.1646 0.047 Uiso 1 1 calc R
C13 C 0.4013(3) 0.6253(2) 0.6107(2) 0.0413(5) Uani 1 1 d .
H13 H 0.4095 0.6362 0.6857 0.050 Uiso 1 1 calc R
C5 C -0.1787(3) 0.6487(2) 0.2380(2) 0.0390(5) Uani 1 1 d .
H5 H -0.2440 0.6736 0.1890 0.047 Uiso 1 1 calc R
C10 C 0.1798(3) 0.2850(2) 0.4023(2) 0.0405(5) Uani 1 1 d .
H10A H 0.1108 0.2986 0.4314 0.049 Uiso 1 1 calc R
H10B H 0.2422 0.2591 0.4592 0.049 Uiso 1 1 calc R
C7 C 0.0317(3) 0.6940(2) 0.3980(2) 0.0381(5) Uani 1 1 d .
H7 H 0.1072 0.7488 0.4561 0.046 Uiso 1 1 calc R
C12 C 0.3348(3) 0.5113(2) 0.5488(2) 0.0394(5) Uani 1 1 d .
H12 H 0.2977 0.4459 0.5819 0.047 Uiso 1 1 calc R
C8 C 0.0179(3) 0.5772(2) 0.3838(2) 0.0400(5) Uani 1 1 d .
H8 H 0.0840 0.5531 0.4327 0.048 Uiso 1 1 calc R
C9 C 0.1055(3) 0.1947(2) 0.2966(2) 0.0414(5) Uani 1 1 d .
H9A H 0.1760 0.1837 0.2676 0.050 Uiso 1 1 calc R
H9B H 0.0494 0.1189 0.3124 0.050 Uiso 1 1 calc R
C19 C 0.2015(3) 0.5369(2) 0.1042(2) 0.0400(5) Uani 1 1 d .
C22 C 0.3936(3) 0.7669(2) 0.1250(2) 0.0416(5) Uani 1 1 d .
C1 C -0.1424(3) 0.1934(2) 0.2127(2) 0.0430(5) Uani 1 1 d .
H1A H -0.1457 0.1662 0.2831 0.052 Uiso 1 1 calc R
H1B H -0.2028 0.1272 0.1528 0.052 Uiso 1 1 calc R
C2 C -0.1953(3) 0.2937(2) 0.1977(2) 0.0459(6) Uani 1 1 d .
H2B H -0.1907 0.3233 0.1284 0.055 Uiso 1 1 calc R
H2A H -0.2930 0.2683 0.1981 0.055 Uiso 1 1 calc R
C18 C 0.1363(4) 0.3257(2) 0.0811(3) 0.0519(7) Uani 1 1 d .
H18A H 0.2275 0.3342 0.1347 0.062 Uiso 1 1 calc R
H18B H 0.1410 0.3162 0.0063 0.062 Uiso 1 1 calc R
C20 C 0.1715(3) 0.6327(2) 0.1374(2) 0.0457(6) Uani 1 1 d .
H24 H 0.0866 0.6190 0.1520 0.055 Uiso 1 1 calc R
C24 C 0.3267(3) 0.5567(2) 0.0807(2) 0.0452(6) Uani 1 1 d .
H101 H 0.3466 0.4931 0.0583 0.054 Uiso 1 1 calc R
C16 C 0.3828(3) 0.5938(2) 0.3892(2) 0.0452(6) Uani 1 1 d .
H16 H 0.3788 0.5830 0.3152 0.054 Uiso 1 1 calc R
C21 C 0.2677(3) 0.7475(2) 0.1484(2) 0.0460(6) Uani 1 1 d .
H23 H 0.2485 0.8114 0.1712 0.055 Uiso 1 1 calc R
C17 C 0.0162(4) 0.2212(2) 0.0953(2) 0.0484(6) Uani 1 1 d .
H17B H 0.0321 0.1489 0.0833 0.058 Uiso 1 1 calc R
H17A H -0.0739 0.2132 0.0404 0.058 Uiso 1 1 calc R
C15 C 0.4468(3) 0.7067(2) 0.4504(2) 0.0449(6) Uani 1 1 d .
H15 H 0.4841 0.7721 0.4174 0.054 Uiso 1 1 calc R
C23 C 0.4229(3) 0.6732(3) 0.0908(2) 0.0470(6) Uani 1 1 d .
H102 H 0.5068 0.6874 0.0745 0.056 Uiso 1 1 calc R
O2 O 0.2606(2) 0.38992(16) 0.36752(15) 0.0447(4) Uani 1 1 d .
O1 O -0.0981(2) 0.38221(15) 0.29265(16) 0.0462(4) Uani 1 1 d .
O8 O 0.88816(19) 1.06206(16) 0.43506(15) 0.0425(4) Uani 1 1 d .
O3 O 0.1022(2) 0.42658(16) 0.10054(17) 0.0480(4) Uani 1 1 d .
O6 O 0.7013(2) 0.87083(18) 0.35414(19) 0.0555(5) Uani 1 1 d .
O7 O 0.7285(3) 0.9694(2) 0.53261(17) 0.0636(6) Uani 1 1 d .
O5 O 0.6429(3) 1.0388(3) 0.3590(2) 0.0779(8) Uani 1 1 d .
O4 O 0.0098(4) 0.9248(3) 0.1552(2) 0.0839(9) Uani 1 1 d D
O10 O 0.3731(7) 0.1985(4) 0.1597(3) 0.155(2) Uani 1 1 d .
O9 O 0.2772(5) 0.1510(5) -0.0316(3) 0.1368(18) Uani 1 1 d .
O12 O 0.4466(10) 0.0817(7) 0.0620(6) 0.216(4) Uani 1 1 d .
O11 O 0.2418(9) 0.0155(9) 0.0977(8) 0.273(5) Uani 1 1 d .
H1N H 0.040(3) 0.316(3) 0.231(2) 0.039(7) Uiso 1 1 d .
H4A H -0.059(6) 0.908(4) 0.110(4) 0.083(16) Uiso 1 1 d .
H4B H 0.076(4) 0.958(5) 0.131(4) 0.112(19) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O7 S1 O5 112.17(17)
O7 S1 O8 108.64(12)
O5 S1 O8 109.47(16)
O7 S1 O6 111.06(14)
O5 S1 O6 106.03(15)
O8 S1 O6 109.42(12)
O10 S2 O11 102.4(5)
O10 S2 O9 112.0(3)
O11 S2 O9 117.8(5)
O10 S2 O12 112.7(5)
O11 S2 O12 104.5(6)
O9 S2 O12 107.4(3)
C1 N1 C17 112.3(2)
C1 N1 C9 113.29(19)
C17 N1 C9 113.4(2)
C15 C14 C13 120.5(2)
C15 C14 N3 119.0(2)
C13 C14 N3 120.4(2)
O1 C3 C4 124.9(2)
O1 C3 C8 114.6(2)
C4 C3 C8 120.5(2)
O2 C11 C12 125.2(2)
O2 C11 C16 114.5(2)
C12 C11 C16 120.3(2)
C7 C6 C5 120.8(2)
C7 C6 N2 119.9(2)
C5 C6 N2 119.4(2)
C3 C4 C5 118.9(2)
C14 C13 C12 120.0(2)
C6 C5 C4 120.0(2)
O2 C10 C9 103.8(2)
C8 C7 C6 119.5(2)
C11 C12 C13 119.3(2)
C7 C8 C3 120.2(2)
N1 C9 C10 108.86(19)
O3 C19 C24 124.3(2)
O3 C19 C20 115.5(2)
C24 C19 C20 120.2(2)
C23 C22 C21 120.8(2)
C23 C22 N4 119.5(3)
C21 C22 N4 119.7(3)
N1 C1 C2 108.3(2)
O1 C2 C1 103.1(2)
O3 C18 C17 104.9(2)
C21 C20 C19 120.1(3)
C19 C24 C23 119.4(3)
C15 C16 C11 120.1(2)
C20 C21 C22 119.4(3)
C18 C17 N1 109.9(2)
C14 C15 C16 119.7(2)
C22 C23 C24 120.0(3)
C11 O2 C10 120.14(19)
C3 O1 C2 119.9(2)
C19 O3 C18 117.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O7 1.459(2)
S1 O5 1.466(2)
S1 O8 1.4663(18)
S1 O6 1.4711(19)
S2 O10 1.364(4)
S2 O11 1.375(6)
S2 O9 1.408(4)
S2 O12 1.430(5)
N1 C1 1.505(3)
N1 C17 1.510(3)
N1 C9 1.511(3)
N2 C6 1.458(3)
N3 C14 1.466(3)
N4 C22 1.464(3)
C14 C15 1.377(3)
C14 C13 1.382(3)
C3 O1 1.368(3)
C3 C4 1.383(3)
C3 C8 1.391(3)
C11 O2 1.371(3)
C11 C12 1.379(3)
C11 C16 1.389(3)
C6 C7 1.380(3)
C6 C5 1.382(3)
C4 C5 1.397(3)
C13 C12 1.394(3)
C10 O2 1.431(3)
C10 C9 1.512(3)
C7 C8 1.379(3)
C19 O3 1.370(3)
C19 C24 1.385(4)
C19 C20 1.397(4)
C22 C23 1.374(4)
C22 C21 1.391(4)
C1 C2 1.513(4)
C2 O1 1.435(3)
C18 O3 1.433(3)
C18 C17 1.507(4)
C20 C21 1.380(4)
C24 C23 1.397(4)
C16 C15 1.381(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139147255
