#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:12:34 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303700 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/10/7251042.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_7251042
loop_
_publ_author_name
'Zhang, Liying'
'Li, Yan'
'Fan, Meiqing'
'Gao, Lu'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Homochiral coordination polymer with a 1D helical chain based on
 self-assembly of an achiral Sc(iii) trimer
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              7514
_journal_page_last               7519
_journal_paper_doi               10.1039/D5CE00794A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         '2(C13 H19 O16 Sc3), H2 O '
_chemical_formula_sum            'C26 H40 N0 O33 Sc6'
_chemical_formula_weight         1150.34
_chemical_melting_point          ?
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-11-18 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.9796(12)
_cell_length_b                   14.9796(12)
_cell_length_c                   25.7042(17)
_cell_measurement_reflns_used    4838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      1.57
_cell_volume                     4995.0(7)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28459
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polygonal
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_coef       0.0035(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0665
_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)+(0.1559P)²+0.9315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2060
_refine_ls_wR_factor_ref         0.2339
_reflns_number_gt                2286
_reflns_number_total             2978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00794a2.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured ' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251042.cif.
;
_cod_original_sg_symbol_H-M      'P 6222'
_cod_database_code               7251042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/3'
'-y, x-y, z+2/3'
'-x, -y, z'
'-x+y, -x, z+1/3'
'y, -x+y, z+2/3'
'-y, -x, -z+2/3'
'x-y, -y, -z'
'x, x-y, -z+1/3'
'y, x, -z+2/3'
'-x+y, y, -z'
'-x, -x+y, -z+1/3'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1W O 1.0000 0.5000 0.1667 0.067(3) Uani 1 4 d S . .
O7 O 0.4117(4) 0.5745(5) -0.02672(19) 0.0580(16) Uani 1 1 d . . .
H1W H 0.9813 0.5213 0.1366 0.070 Uiso 0.25 1 d PR . .
H2W H 0.9803 0.5120 0.1991 0.070 Uiso 0.25 1 d PR . .
C3 C 0.2773(14) 0.2585(12) 0.1489(4) 0.119(5) Uani 1 1 d . . .
H3A H 0.2204 0.2124 0.1704 0.178 Uiso 1 1 calc R . .
H3B H 0.3274 0.3146 0.1696 0.178 Uiso 1 1 calc R . .
H3C H 0.3085 0.2221 0.1338 0.178 Uiso 1 1 calc R . .
Sc1 Sc 0.20980(9) 0.47916(10) 0.06543(4) 0.0314(4) Uani 1 1 d . . .
Sc2 Sc 0.12296(7) 0.24592(14) 0.0000 0.0397(5) Uani 1 2 d S . .
O9 O 0.2009(2) 0.4018(4) 0.0000 0.0313(14) Uani 1 2 d S . .
O5 O 0.0015(5) 0.2375(4) 0.0453(2) 0.0536(14) Uani 1 1 d . . .
O4 O 0.0548(4) 0.3829(4) 0.08932(19) 0.0485(13) Uani 1 1 d . . .
O1 O 0.2149(4) 0.5634(4) 0.13327(18) 0.0422(12) Uani 1 1 d . . .
O6 O 0.3669(4) 0.5816(5) 0.0546(2) 0.0606(16) Uani 1 1 d . . .
O3 O 0.1972(5) 0.2412(5) 0.0686(2) 0.0615(16) Uani 1 1 d . . .
O2 O 0.2475(5) 0.3872(5) 0.1114(2) 0.0572(15) Uani 1 1 d . . .
C2 C 0.2392(7) 0.3002(7) 0.1061(3) 0.054(2) Uani 1 1 d . . .
O8 O 0.0418(3) 0.0836(5) 0.0000 0.060(2) Uani 1 2 d S . .
C4 C -0.0152(6) 0.2899(5) 0.0769(3) 0.0402(17) Uani 1 1 d . . .
C1 C 0.2607(8) 0.6303(4) 0.1667 0.050(3) Uani 1 2 d S . .
H1 H 0.3323 0.6662 0.1667 0.060 Uiso 1 2 calc SR . .
C6 C 0.4329(6) 0.5990(8) 0.0194(3) 0.062(3) Uani 1 1 d . . .
C5 C -0.1175(7) 0.2506(7) 0.1022(4) 0.065(3) Uani 1 1 d . . .
H5A H -0.1610 0.2645 0.0803 0.097 Uiso 1 1 calc R . .
H5B H -0.1086 0.2844 0.1351 0.097 Uiso 1 1 calc R . .
H5C H -0.1488 0.1776 0.1076 0.097 Uiso 1 1 calc R . .
C7 C 0.5442(8) 0.6702(16) 0.0343(5) 0.194(12) Uani 1 1 d . . .
H7A H 0.5847 0.6398 0.0242 0.291 Uiso 1 1 calc R . .
H7B H 0.5490 0.6808 0.0713 0.291 Uiso 1 1 calc R . .
H7C H 0.5694 0.7352 0.0170 0.291 Uiso 1 1 calc R . .
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'
Sc Sc 0.2519 0.3716 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1W O1W H2W 119.8 . . ?
C6 O7 Sc1 132.1(5) . 11 ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 Sc1 O6 92.17(19) . . ?
O9 Sc1 O2 93.11(18) . . ?
O6 Sc1 O2 89.0(3) . . ?
O9 Sc1 O4 96.66(18) . . ?
O6 Sc1 O4 170.6(2) . . ?
O2 Sc1 O4 87.3(2) . . ?
O9 Sc1 O7 92.69(17) . 11 ?
O6 Sc1 O7 94.3(3) . 11 ?
O2 Sc1 O7 173.2(2) . 11 ?
O4 Sc1 O7 88.5(2) . 11 ?
O9 Sc1 O1 177.45(16) . . ?
O6 Sc1 O1 88.9(2) . . ?
O2 Sc1 O1 89.2(2) . . ?
O4 Sc1 O1 82.5(2) . . ?
O7 Sc1 O1 84.9(2) 11 . ?
O9 Sc1 Sc1 29.97(14) . 11 ?
O6 Sc1 Sc1 71.14(15) . 11 ?
O2 Sc1 Sc1 113.03(15) . 11 ?
O4 Sc1 Sc1 118.25(15) . 11 ?
O7 Sc1 Sc1 73.69(14) 11 11 ?
O1 Sc1 Sc1 149.05(14) . 11 ?
O9 Sc2 O3 91.65(17) . 11 ?
O9 Sc2 O3 91.65(17) . . ?
O3 Sc2 O3 176.7(3) 11 . ?
O9 Sc2 O8 180.00(11) . . ?
O3 Sc2 O8 88.35(17) 11 . ?
O3 Sc2 O8 88.35(17) . . ?
O9 Sc2 O5 92.96(14) . . ?
O3 Sc2 O5 90.4(2) 11 . ?
O3 Sc2 O5 89.4(2) . . ?
O8 Sc2 O5 87.04(14) . . ?
O9 Sc2 O5 92.96(15) . 11 ?
O3 Sc2 O5 89.4(2) 11 11 ?
O3 Sc2 O5 90.4(2) . 11 ?
O8 Sc2 O5 87.04(14) . 11 ?
O5 Sc2 O5 174.1(3) . 11 ?
O9 Sc2 Sc1 29.90(2) . 11 ?
O3 Sc2 Sc1 72.00(16) 11 11 ?
O3 Sc2 Sc1 111.04(18) . 11 ?
O8 Sc2 Sc1 150.10(2) . 11 ?
O5 Sc2 Sc1 114.65(15) . 11 ?
O5 Sc2 Sc1 70.88(15) 11 11 ?
Sc1 O9 Sc1 120.1(3) 11 . ?
Sc1 O9 Sc2 119.97(14) 11 . ?
Sc1 O9 Sc2 119.97(14) . . ?
C4 O5 Sc2 139.9(5) . . ?
C4 O4 Sc1 132.9(5) . . ?
C1 O1 Sc1 152.9(5) . . ?
C6 O6 Sc1 136.3(5) . . ?
C2 O3 Sc2 135.5(5) . . ?
C2 O2 Sc1 134.8(5) . . ?
O3 C2 O2 125.0(8) . . ?
O3 C2 C3 115.5(9) . . ?
O2 C2 C3 119.4(9) . . ?
O5 C4 O4 122.1(6) . . ?
O5 C4 C5 122.1(7) . . ?
O4 C4 C5 115.8(7) . . ?
O1 C1 O1 122.5(9) 9_565 . ?
O1 C1 H1 118.7 9_565 . ?
O1 C1 H1 118.7 . . ?
O7 C6 O6 124.5(7) . . ?
O7 C6 C7 118.8(8) . . ?
O6 C6 C7 115.8(8) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1W H1W 0.9309 . ?
O1W H2W 0.9307 . ?
O7 C6 1.235(9) . ?
O7 Sc1 2.129(5) 11 ?
C3 C2 1.510(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
Sc1 O9 2.008(3) . ?
Sc1 O6 2.087(6) . ?
Sc1 O2 2.095(5) . ?
Sc1 O4 2.121(5) . ?
Sc1 O7 2.129(5) 11 ?
Sc1 O1 2.131(5) . ?
Sc1 Sc1 3.480(2) 11 ?
Sc2 O9 2.023(6) . ?
Sc2 O3 2.106(6) 11 ?
Sc2 O3 2.106(6) . ?
Sc2 O8 2.106(7) . ?
Sc2 O5 2.110(5) . ?
Sc2 O5 2.110(5) 11 ?
Sc2 Sc1 3.490(2) 11 ?
O9 Sc1 2.008(3) 11 ?
O5 C4 1.238(8) . ?
O4 C4 1.297(9) . ?
O1 C1 1.235(7) . ?
O6 C6 1.268(9) . ?
O3 C2 1.244(11) . ?
O2 C2 1.252(11) . ?
C4 C5 1.489(10) . ?
C1 O1 1.235(7) 9_565 ?
C1 H1 0.9300 . ?
C6 C7 1.511(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W O4 0.93 2.15 3.024(5) 156.8 4_665
O1W H2W O4 0.93 2.38 3.024(5) 126.5 9_665
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.035 -0.010 0.108 1976.2 111.6
