#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/44/4504472.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_4504472
loop_
_publ_author_name
'Sansam, Benedict C. R.'
'Anderson, Kirsty M.'
'Steed, Jonathan W.'
_publ_section_title
;
 A Simple Strategy for Crystal Engineering Water Clusters
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2649
_journal_paper_doi               10.1021/cg700932s
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '2(C12 H11 N4), O4 Se, 6(H2 O)'
_chemical_formula_sum            'C24 H34 N8 O10 Se'
_chemical_formula_weight         673.55
_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                78.650(4)
_cell_angle_beta                 70.040(4)
_cell_angle_gamma                63.599(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1428(15)
_cell_length_b                   11.8561(16)
_cell_length_c                   12.5867(17)
_cell_measurement_temperature    120(2)
_cell_volume                     1397.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART 6k'
_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  0.1787
_diffrn_reflns_av_sigmaI/netI    0.2213
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21868
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.783896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1870
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0436P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                3569
_reflns_number_total             7494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg700932s-file003.cif
_cod_data_source_block           c:\kirsty~1\crysta~1\me\06kma030\newsad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504472
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
Se1 Se 0.28026(6) 0.78842(6) 0.06412(5) 0.02094(16) Uani 1 1 d .
O1 O 0.3195(4) 0.8989(3) 0.0799(3) 0.0299(9) Uani 1 1 d .
O2 O 0.1130(4) 0.8427(3) 0.0806(3) 0.0275(9) Uani 1 1 d .
O3 O 0.3222(4) 0.6701(3) 0.1572(3) 0.0288(9) Uani 1 1 d .
O4 O 0.3741(4) 0.7300(4) -0.0621(3) 0.0359(11) Uani 1 1 d .
O1W O -0.0412(4) 0.9652(4) 0.2920(4) 0.0304(10) Uani 1 1 d D
O2W O -0.0419(4) 0.7624(4) 0.4724(3) 0.0315(10) Uani 1 1 d D
O3W O 0.1276(4) 0.5868(4) 0.3125(3) 0.0302(9) Uani 1 1 d D
O4W O 0.2400(4) 0.3493(4) 0.4152(4) 0.0329(10) Uani 1 1 d D
O5W O 0.4235(5) 0.1898(4) 0.2414(4) 0.0354(10) Uani 1 1 d D
O6W O 0.6395(4) 0.5486(4) -0.0445(4) 0.0346(10) Uani 1 1 d D
N1 N 0.0636(5) 0.1351(4) 0.0520(4) 0.0280(11) Uani 1 1 d .
H1A H 0.0132 0.1293 0.0143 0.034 Uiso 1 1 calc R
H1B H 0.1342 0.0675 0.0665 0.034 Uiso 1 1 calc R
N2 N 0.2268(5) 0.1478(4) 0.1676(4) 0.0312(12) Uani 1 1 d .
H2A H 0.2778 0.1491 0.2071 0.037 Uiso 1 1 calc R
H2B H 0.2464 0.0770 0.1398 0.037 Uiso 1 1 calc R
N3 N -0.2168(5) 0.5719(4) 0.0879(4) 0.0248(11) Uani 1 1 d .
N4 N -0.0626(5) 0.5820(4) 0.2141(4) 0.0255(11) Uani 1 1 d .
N5 N 0.2643(4) 0.7867(4) 0.7523(3) 0.0230(10) Uani 1 1 d .
H5A H 0.3093 0.7849 0.7985 0.028 Uiso 1 1 calc R
H5B H 0.1964 0.8575 0.7386 0.028 Uiso 1 1 calc R
N6 N 0.1143(4) 0.7945(4) 0.6108(3) 0.0233(10) Uani 1 1 d .
H6A H 0.0657 0.7974 0.5671 0.028 Uiso 1 1 calc R
H6B H 0.0927 0.8623 0.6443 0.028 Uiso 1 1 calc R
N7 N 0.5450(5) 0.3501(4) 0.6874(4) 0.0211(10) Uani 1 1 d .
N8 N 0.4003(4) 0.3620(4) 0.5433(3) 0.0207(10) Uani 1 1 d .
C1 C 0.1204(5) 0.2523(5) 0.1501(4) 0.0245(12) Uani 1 1 d .
C2 C 0.0843(6) 0.3645(5) 0.1903(4) 0.0259(13) Uani 1 1 d .
H2 H 0.1384 0.3682 0.2327 0.031 Uiso 1 1 calc R
C3 C -0.0283(5) 0.4749(5) 0.1727(4) 0.0246(13) Uani 1 1 d .
C4 C -0.1727(6) 0.6877(5) 0.1949(4) 0.0264(13) Uani 1 1 d .
C5 C -0.2115(6) 0.8026(5) 0.2387(5) 0.0308(14) Uani 1 1 d .
H5 H -0.1608 0.8054 0.2846 0.037 Uiso 1 1 calc R
C6 C -0.3178(6) 0.9096(6) 0.2185(5) 0.0327(14) Uani 1 1 d .
H6 H -0.3399 0.9864 0.2482 0.039 Uiso 1 1 calc R
C7 C -0.3976(6) 0.9051(5) 0.1508(5) 0.0350(15) Uani 1 1 d .
H7 H -0.4735 0.9791 0.1362 0.042 Uiso 1 1 calc R
C8 C -0.3633(6) 0.7949(5) 0.1087(5) 0.0305(14) Uani 1 1 d .
H8 H -0.4160 0.7928 0.0642 0.037 Uiso 1 1 calc R
C9 C -0.2532(6) 0.6845(5) 0.1284(4) 0.0249(13) Uani 1 1 d .
C10 C -0.1104(6) 0.4663(5) 0.1050(4) 0.0225(12) Uani 1 1 d .
C11 C -0.0757(5) 0.3527(5) 0.0654(4) 0.0230(12) Uani 1 1 d .
H11 H -0.1286 0.3485 0.0223 0.028 Uiso 1 1 calc R
C12 C 0.0336(6) 0.2450(5) 0.0865(4) 0.0217(12) Uani 1 1 d .
C13 C 0.2216(5) 0.6863(5) 0.6262(4) 0.0189(11) Uani 1 1 d .
C14 C 0.2595(5) 0.5789(5) 0.5766(4) 0.0231(12) Uani 1 1 d .
H14 H 0.2098 0.5817 0.5274 0.028 Uiso 1 1 calc R
C15 C 0.3674(5) 0.4649(5) 0.5940(4) 0.0198(12) Uani 1 1 d .
C16 C 0.5066(5) 0.2536(5) 0.5608(4) 0.0212(12) Uani 1 1 d .
C17 C 0.5455(5) 0.1446(5) 0.5055(4) 0.0218(12) Uani 1 1 d .
H17 H 0.4960 0.1480 0.4558 0.026 Uiso 1 1 calc R
C18 C 0.6518(6) 0.0356(5) 0.5222(4) 0.0251(13) Uani 1 1 d .
H18 H 0.6765 -0.0367 0.4840 0.030 Uiso 1 1 calc R
C19 C 0.7266(6) 0.0281(5) 0.5961(4) 0.0261(13) Uani 1 1 d .
H19 H 0.8011 -0.0493 0.6074 0.031 Uiso 1 1 calc R
C20 C 0.6927(6) 0.1311(5) 0.6514(4) 0.0252(13) Uani 1 1 d .
H20 H 0.7435 0.1259 0.7006 0.030 Uiso 1 1 calc R
C21 C 0.5827(5) 0.2439(5) 0.6348(4) 0.0211(12) Uani 1 1 d .
C22 C 0.4434(5) 0.4615(5) 0.6706(4) 0.0184(11) Uani 1 1 d .
C23 C 0.4058(5) 0.5699(4) 0.7231(4) 0.0178(11) Uani 1 1 d .
H23 H 0.4538 0.5671 0.7737 0.021 Uiso 1 1 calc R
C24 C 0.2996(5) 0.6813(5) 0.7025(4) 0.0204(12) Uani 1 1 d .
H3N H -0.275(14) 0.579(13) 0.058(12) 0.25(7) Uiso 1 1 d .
H7N H 0.590(7) 0.337(6) 0.738(5) 0.06(2) Uiso 1 1 d .
H1W1 H 0.004(10) 0.915(9) 0.233(6) 0.17(5) Uiso 1 1 d D
H2W1 H 0.016(6) 0.704(5) 0.422(4) 0.06(2) Uiso 1 1 d D
H3W1 H 0.172(6) 0.629(5) 0.259(4) 0.06(2) Uiso 1 1 d D
H4W1 H 0.200(6) 0.428(3) 0.388(5) 0.05(2) Uiso 1 1 d D
H5W1 H 0.469(8) 0.230(7) 0.187(5) 0.10(3) Uiso 1 1 d D
H6W1 H 0.556(4) 0.608(5) -0.047(6) 0.06(2) Uiso 1 1 d D
H1W2 H -0.044(9) 0.911(6) 0.353(5) 0.11(3) Uiso 1 1 d D
H2W2 H -0.102(6) 0.730(7) 0.477(6) 0.08(3) Uiso 1 1 d D
H3W2 H 0.068(6) 0.582(7) 0.283(6) 0.08(3) Uiso 1 1 d D
H4W2 H 0.286(8) 0.354(8) 0.459(6) 0.11(3) Uiso 1 1 d D
H5W2 H 0.357(12) 0.247(12) 0.292(11) 0.31(9) Uiso 1 1 d D
H6W2 H 0.639(8) 0.478(4) -0.061(7) 0.10(3) 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'
Se Se -0.0929 2.2259 '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
O1 Se1 O2 110.18(19)
O1 Se1 O3 110.86(18)
O2 Se1 O3 108.61(19)
O1 Se1 O4 109.5(2)
O2 Se1 O4 111.60(18)
O3 Se1 O4 106.06(19)
C10 N3 C9 123.8(5)
C3 N4 C4 120.7(5)
C22 N7 C21 123.5(5)
C15 N8 C16 119.6(4)
N2 C1 C2 123.2(5)
N2 C1 C12 118.3(5)
C2 C1 C12 118.6(5)
C1 C2 C3 123.4(5)
N4 C3 C2 122.3(5)
N4 C3 C10 120.7(5)
C2 C3 C10 117.0(5)
N4 C4 C5 121.6(5)
N4 C4 C9 120.6(5)
C5 C4 C9 117.7(5)
C6 C5 C4 122.9(6)
C5 C6 C7 118.8(6)
C8 C7 C6 119.5(6)
C7 C8 C9 122.0(6)
N3 C9 C8 123.4(5)
N3 C9 C4 117.5(5)
C8 C9 C4 119.0(5)
N3 C10 C11 123.5(5)
N3 C10 C3 116.7(5)
C11 C10 C3 119.8(5)
C10 C11 C12 121.9(5)
N1 C12 C11 121.8(5)
N1 C12 C1 119.0(5)
C11 C12 C1 119.2(5)
N6 C13 C14 122.5(5)
N6 C13 C24 119.5(5)
C14 C13 C24 117.9(5)
C13 C14 C15 123.6(5)
N8 C15 C14 121.2(5)
N8 C15 C22 121.1(4)
C14 C15 C22 117.7(5)
N8 C16 C17 120.5(5)
N8 C16 C21 122.0(5)
C17 C16 C21 117.6(5)
C18 C17 C16 121.1(5)
C17 C18 C19 120.4(5)
C20 C19 C18 120.5(5)
C19 C20 C21 119.3(5)
N7 C21 C20 121.6(5)
N7 C21 C16 117.2(5)
C20 C21 C16 121.1(5)
N7 C22 C23 123.6(5)
N7 C22 C15 116.6(5)
C23 C22 C15 119.8(5)
C24 C23 C22 120.7(5)
N5 C24 C23 120.7(5)
N5 C24 C13 119.1(5)
C23 C24 C13 120.3(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se1 O1 1.618(4)
Se1 O2 1.629(3)
Se1 O3 1.644(3)
Se1 O4 1.658(3)
N1 C12 1.316(6)
N2 C1 1.325(6)
N3 C10 1.329(7)
N3 C9 1.361(7)
N4 C3 1.313(7)
N4 C4 1.360(7)
N5 C24 1.346(6)
N6 C13 1.345(6)
N7 C22 1.340(6)
N7 C21 1.368(6)
N8 C15 1.333(6)
N8 C16 1.348(6)
C1 C2 1.355(7)
C1 C12 1.489(7)
C2 C3 1.397(7)
C3 C10 1.491(7)
C4 C5 1.397(7)
C4 C9 1.438(7)
C5 C6 1.348(8)
C6 C7 1.448(8)
C7 C8 1.351(8)
C8 C9 1.390(7)
C10 C11 1.371(7)
C11 C12 1.374(7)
C13 C14 1.358(7)
C13 C24 1.477(7)
C14 C15 1.392(7)
C15 C22 1.469(7)
C16 C17 1.412(7)
C16 C21 1.417(7)
C17 C18 1.348(7)
C18 C19 1.415(7)
C19 C20 1.364(7)
C20 C21 1.393(7)
C22 C23 1.389(7)
C23 C24 1.378(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145525
