#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/43/7214372.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_7214372
loop_
_publ_author_name
'Hoque, Md. Najbul'
'Das, Gopal'
_publ_section_title
;
 Hydrated anion glued capsular and non-capsular assembly of a tripodal
 host: Solid state recognition of bromide--water [Br5--(H2O)6]5−
 and iodide--water [I2--(H2O)4]2− clusters in cationic tripodal
 receptor
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4447
_journal_paper_doi               10.1039/c4ce00149d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C24 H30 N4 O3'
_chemical_formula_sum            'C24 H30 N4 O3'
_chemical_formula_weight         422.52
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.2271(4)
_cell_length_b                   19.2271(4)
_cell_length_c                   10.2751(2)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.43
_cell_volume                     3289.61(12)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16238
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1356.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1799
_reflns_number_total             1953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00149d2.cif
_cod_data_source_block           L
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7214372--7214377.cif.
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7214372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
C3 C 0.11032(7) 0.61414(7) 0.36151(11) 0.0378(2) Uani 1 1 d .
C6 C -0.03091(8) 0.54958(9) 0.50860(12) 0.0464(3) Uani 1 1 d .
C5 C -0.02199(8) 0.50519(8) 0.41120(13) 0.0464(3) Uani 1 1 d .
H5 H -0.0634 0.4532 0.3948 0.056 Uiso 1 1 calc R
C1 C 0.26102(7) 0.66594(7) 0.10479(11) 0.0373(2) Uani 1 1 d .
H1A H 0.2537 0.6495 0.0142 0.045 Uiso 1 1 calc R
H1B H 0.2696 0.7201 0.1082 0.045 Uiso 1 1 calc R
C4 C 0.04792(7) 0.53677(8) 0.33716(13) 0.0423(3) Uani 1 1 d .
H4 H 0.0528 0.5062 0.2716 0.051 Uiso 1 1 calc R
C2 C 0.18513(7) 0.61071(7) 0.17898(12) 0.0391(2) Uani 1 1 d .
H2A H 0.1385 0.5967 0.1251 0.047 Uiso 1 1 calc R
H2B H 0.1848 0.5617 0.2021 0.047 Uiso 1 1 calc R
C8 C 0.10208(9) 0.65965(8) 0.45968(11) 0.0443(3) Uani 1 1 d .
H8 H 0.1437 0.7114 0.4766 0.053 Uiso 1 1 calc R
C7 C 0.03190(9) 0.62766(9) 0.53199(13) 0.0485(3) Uani 1 1 d .
H7 H 0.0265 0.6584 0.5968 0.058 Uiso 1 1 calc R
O1 O 0.18207(5) 0.65099(6) 0.29453(9) 0.0453(2) Uani 1 1 d .
N1 N 0.3333 0.6667 0.15517(16) 0.0334(3) Uani 1 3 d S
N2 N -0.10083(10) 0.51593(12) 0.58609(16) 0.0680(4) Uani 1 1 d .
H2NA H -0.1384 0.4673 0.5729 0.082 Uiso 1 1 calc R
H2NB H -0.1058 0.5440 0.6465 0.082 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C3 0.0348(5) 0.0376(5) 0.0394(6) 0.0023(4) 0.0011(4) 0.0170(4)
C6 0.0432(6) 0.0560(7) 0.0468(7) 0.0167(5) 0.0086(5) 0.0300(6)
C5 0.0358(6) 0.0447(7) 0.0526(8) 0.0089(5) 0.0033(4) 0.0156(5)
C1 0.0362(5) 0.0406(5) 0.0379(5) 0.0053(4) 0.0012(4) 0.0212(4)
C4 0.0374(6) 0.0389(6) 0.0470(7) 0.0009(4) 0.0021(4) 0.0163(5)
C2 0.0348(5) 0.0395(5) 0.0407(6) -0.0004(4) 0.0004(4) 0.0168(4)
C8 0.0468(6) 0.0415(6) 0.0423(6) -0.0019(4) 0.0018(4) 0.0203(5)
C7 0.0567(7) 0.0555(7) 0.0409(6) 0.0046(5) 0.0077(5) 0.0337(6)
O1 0.0354(4) 0.0418(5) 0.0487(5) -0.0064(3) 0.0063(3) 0.0117(4)
N1 0.0327(4) 0.0327(4) 0.0349(8) 0.000 0.000 0.0163(2)
N2 0.0574(8) 0.0815(10) 0.0724(9) 0.0271(7) 0.0287(7) 0.0402(7)
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'
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
O1 C3 C4 124.52(11) . .
O1 C3 C8 115.90(10) . .
C4 C3 C8 119.58(11) . .
C5 C6 C7 118.73(12) . .
C5 C6 N2 120.67(15) . .
C7 C6 N2 120.57(15) . .
C6 C5 C4 121.18(12) . .
N1 C1 C2 113.76(9) . .
C3 C4 C5 119.81(12) . .
O1 C2 C1 108.88(9) . .
C7 C8 C3 119.99(12) . .
C8 C7 C6 120.70(12) . .
C3 O1 C2 115.86(9) . .
C1 N1 C1 108.41(8) . 3_565
C1 N1 C1 108.41(8) . 2_665
C1 N1 C1 108.41(8) 3_565 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C3 O1 1.3790(13) .
C3 C4 1.3894(17) .
C3 C8 1.3954(17) .
C6 C5 1.381(2) .
C6 C7 1.399(2) .
C6 N2 1.4107(16) .
C5 C4 1.3921(16) .
C1 N1 1.4772(11) .
C1 C2 1.5127(16) .
C2 O1 1.4346(14) .
C8 C7 1.3860(18) .
N1 C1 1.4772(11) 3_565
N1 C1 1.4772(11) 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 11729521
