#------------------------------------------------------------------------------
#$Date: 2018-03-15 18:33:54 +0200 (Thu, 15 Mar 2018) $
#$Revision: 206958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/43/7214375.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_7214375
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 H34 N4 O3, 4(Cl), 2.5(H2 O)'
_chemical_formula_sum            'C24 H39 Cl4 N4 O5.5'
_chemical_formula_weight         612.38
_chemical_name_systematic
; 
 ? 
;
_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                111.373(5)
_cell_angle_beta                 113.194(5)
_cell_angle_gamma                94.457(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4963(6)
_cell_length_b                   12.2339(6)
_cell_length_c                   13.0811(8)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.93
_cell_volume                     1521.27(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11469
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.690
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0492
_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)+(0.1815P)²+2.1005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.2006
_reflns_number_gt                5194
_reflns_number_total             7918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00149d2.cif
_cod_data_source_block           LH4-4Cl-3H2O
_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/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.

2018-03-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H78 Cl8 N8 O11'
_cod_original_formula_weight         1224.77
_cod_original_formula_moiety         '2(C24 H34 N4 O3), 8(Cl), 4(H2 O), O'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1521.28(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214375
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
Cl4 Cl 0.23595(7) 0.55152(7) 0.95031(7) 0.0508(2) Uani 1 1 d .
Cl1 Cl 0.97680(7) 0.79544(7) 0.99076(7) 0.0516(2) Uani 1 1 d .
Cl2 Cl 0.46898(9) 0.59652(7) 0.77164(9) 0.0637(2) Uani 1 1 d .
Cl3 Cl 0.13491(12) 0.37555(10) 0.38621(8) 0.0792(3) Uani 1 1 d .
O2 O 0.59777(18) -0.16987(16) 0.12745(18) 0.0403(4) Uani 1 1 d .
O1 O 0.47777(19) -0.10053(16) 0.34924(17) 0.0429(4) Uani 1 1 d .
O3 O 0.8219(2) -0.06615(17) 0.44387(17) 0.0453(4) Uani 1 1 d .
N1 N 0.6119(2) -0.26980(17) 0.28763(18) 0.0324(4) Uani 1 1 d .
H1N H 0.6215 -0.1918 0.2967 0.039 Uiso 1 1 calc R
N3 N 0.8500(3) 0.2541(2) 0.1503(3) 0.0489(6) Uani 1 1 d .
N4 N 0.9609(2) 0.4360(2) 0.7277(2) 0.0492(6) Uani 1 1 d .
H4NC H 0.9426 0.4723 0.6774 0.059 Uiso 1 1 calc R
H4NB H 1.0457 0.4636 0.7810 0.059 Uiso 1 1 calc R
H4NA H 0.9135 0.4521 0.7686 0.059 Uiso 1 1 calc R
N2 N 0.2995(3) 0.2745(3) 0.2399(3) 0.0556(6) Uani 1 1 d .
H2NA H 0.2280 0.2445 0.1676 0.067 Uiso 1 1 calc R
H2NC H 0.3629 0.3175 0.2366 0.067 Uiso 1 1 calc R
H2NB H 0.2815 0.3222 0.2987 0.067 Uiso 1 1 calc R
C11 C 0.6616(2) -0.0711(2) 0.1265(2) 0.0335(5) Uani 1 1 d .
C3 C 0.4257(3) -0.0133(2) 0.3182(2) 0.0369(5) Uani 1 1 d .
C19 C 0.8617(2) 0.0560(2) 0.5203(2) 0.0371(5) Uani 1 1 d .
C14 C 0.7814(3) 0.1402(2) 0.1387(2) 0.0399(5) Uani 1 1 d .
O4 O 0.8423(3) 0.4574(3) 0.3494(3) 0.0802(8) Uani 1 1 d G
H4B H 0.8665 0.4918 0.4265 0.120 Uiso 1 1 d G
H4A H 0.7594 0.4303 0.3110 0.120 Uiso 1 1 d G
C16 C 0.6064(3) 0.0273(2) 0.1432(2) 0.0378(5) Uani 1 1 d .
H16 H 0.5290 0.0217 0.1503 0.045 Uiso 1 1 calc R
C22 C 0.9296(2) 0.3045(2) 0.6554(2) 0.0397(5) Uani 1 1 d .
C9 C 0.5837(3) -0.3469(2) 0.1563(2) 0.0368(5) Uani 1 1 d .
H9B H 0.6150 -0.4193 0.1508 0.044 Uiso 1 1 calc R
H9A H 0.4901 -0.3719 0.1029 0.044 Uiso 1 1 calc R
C24 C 0.9027(3) 0.1043(2) 0.6458(2) 0.0426(6) Uani 1 1 d .
H24 H 0.9078 0.0534 0.6848 0.051 Uiso 1 1 calc R
C12 C 0.7751(3) -0.0645(2) 0.1130(3) 0.0427(6) Uani 1 1 d .
H12 H 0.8105 -0.1311 0.0991 0.051 Uiso 1 1 calc R
C23 C 0.9363(3) 0.2297(3) 0.7135(2) 0.0431(6) Uani 1 1 d .
H23 H 0.9632 0.2630 0.7979 0.052 Uiso 1 1 calc R
C8 C 0.5081(3) 0.1033(2) 0.3850(2) 0.0423(6) Uani 1 1 d .
H8 H 0.5913 0.1179 0.4473 0.051 Uiso 1 1 calc R
C15 C 0.6667(3) 0.1336(2) 0.1493(2) 0.0403(6) Uani 1 1 d .
H15 H 0.6302 0.1997 0.1604 0.048 Uiso 1 1 calc R
C10 C 0.6525(3) -0.2729(2) 0.1164(3) 0.0404(6) Uani 1 1 d .
H10A H 0.7463 -0.2471 0.1693 0.048 Uiso 1 1 calc R
H10B H 0.6361 -0.3195 0.0320 0.048 Uiso 1 1 calc R
C17 C 0.7391(3) -0.2726(2) 0.3801(2) 0.0423(6) Uani 1 1 d .
H17A H 0.7978 -0.2916 0.3433 0.051 Uiso 1 1 calc R
H17B H 0.7236 -0.3354 0.4055 0.051 Uiso 1 1 calc R
C6 C 0.3423(3) 0.1746(3) 0.2673(3) 0.0444(6) Uani 1 1 d .
C21 C 0.8920(3) 0.2570(3) 0.5305(3) 0.0469(6) Uani 1 1 d .
H21 H 0.8887 0.3083 0.4921 0.056 Uiso 1 1 calc R
C1 C 0.4990(3) -0.2971(2) 0.3128(3) 0.0430(6) Uani 1 1 d .
H1A H 0.5307 -0.2759 0.3999 0.052 Uiso 1 1 calc R
H1B H 0.4556 -0.3833 0.2669 0.052 Uiso 1 1 calc R
C7 C 0.4674(3) 0.1975(3) 0.3596(3) 0.0460(6) Uani 1 1 d .
H7 H 0.5230 0.2755 0.4038 0.055 Uiso 1 1 calc R
C13 C 0.8358(3) 0.0431(3) 0.1205(3) 0.0451(6) Uani 1 1 d .
H13 H 0.9131 0.0492 0.1133 0.054 Uiso 1 1 calc R
C20 C 0.8591(3) 0.1324(3) 0.4628(2) 0.0460(6) Uani 1 1 d .
H22 H 0.8354 0.0997 0.3790 0.055 Uiso 1 1 calc R
C18 C 0.8013(3) -0.1502(2) 0.4913(3) 0.0443(6) Uani 1 1 d .
H18A H 0.7434 -0.1296 0.5290 0.053 Uiso 1 1 calc R
H18B H 0.8837 -0.1505 0.5523 0.053 Uiso 1 1 calc R
C4 C 0.3009(3) -0.0356(3) 0.2266(3) 0.0460(6) Uani 1 1 d .
H4 H 0.2452 -0.1135 0.1818 0.055 Uiso 1 1 calc R
C2 C 0.4035(3) -0.2250(2) 0.2749(3) 0.0463(6) Uani 1 1 d .
H2A H 0.3710 -0.2451 0.1879 0.056 Uiso 1 1 calc R
H2B H 0.3298 -0.2409 0.2908 0.056 Uiso 1 1 calc R
C5 C 0.2599(3) 0.0606(3) 0.2024(3) 0.0508(7) Uani 1 1 d .
H5 H 0.1759 0.0469 0.1418 0.061 Uiso 1 1 calc R
O6 O 0.5000 0.5000 0.5000 0.320(9) Uani 1 2 d S
O5 O 0.8293(4) 0.5149(3) 0.8645(3) 0.0809(8) Uani 1 1 d .
H5B H 0.837(7) 0.478(7) 0.923(7) 0.17(3) Uiso 1 1 d .
H5A H 0.864(5) 0.587(5) 0.902(5) 0.100(18) Uiso 1 1 d .
H3NB H 0.908(5) 0.300(4) 0.230(5) 0.082(13) Uiso 1 1 d .
H3NA H 0.804(4) 0.289(3) 0.121(3) 0.052(10) Uiso 1 1 d .
H3NC H 0.915(4) 0.251(4) 0.121(4) 0.076(12) Uiso 1 1 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'
Cl Cl 0.1484 0.1585 '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
C11 O2 C10 118.58(19)
C3 O1 C2 118.2(2)
C19 O3 C18 118.7(2)
C17 N1 C1 112.8(2)
C17 N1 C9 112.75(19)
C1 N1 C9 112.4(2)
O2 C11 C12 124.2(2)
O2 C11 C16 115.4(2)
C12 C11 C16 120.3(2)
O1 C3 C4 124.4(2)
O1 C3 C8 115.4(2)
C4 C3 C8 120.2(2)
O3 C19 C24 124.5(2)
O3 C19 C20 115.3(2)
C24 C19 C20 120.2(2)
C13 C14 C15 121.3(2)
C13 C14 N3 118.7(3)
C15 C14 N3 120.0(2)
C15 C16 C11 120.0(2)
C23 C22 C21 120.9(2)
C23 C22 N4 119.0(2)
C21 C22 N4 120.2(2)
C10 C9 N1 108.48(19)
C19 C24 C23 119.5(2)
C11 C12 C13 119.3(2)
C22 C23 C24 119.9(2)
C7 C8 C3 120.4(3)
C14 C15 C16 119.2(2)
O2 C10 C9 104.8(2)
N1 C17 C18 109.7(2)
C5 C6 C7 120.8(3)
C5 C6 N2 120.1(3)
C7 C6 N2 119.1(3)
C22 C21 C20 119.4(2)
N1 C1 C2 109.4(2)
C8 C7 C6 119.1(3)
C14 C13 C12 119.9(2)
C21 C20 C19 120.0(2)
O3 C18 C17 104.8(2)
C3 C4 C5 119.0(3)
O1 C2 C1 104.6(2)
C6 C5 C4 120.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O2 C11 1.371(3)
O2 C10 1.438(3)
O1 C3 1.374(3)
O1 C2 1.435(3)
O3 C19 1.374(3)
O3 C18 1.429(3)
N1 C17 1.499(3)
N1 C1 1.502(3)
N1 C9 1.510(3)
N3 C14 1.472(3)
N4 C22 1.464(3)
N2 C6 1.462(3)
C11 C12 1.384(4)
C11 C16 1.393(3)
C3 C4 1.383(4)
C3 C8 1.387(4)
C19 C24 1.380(4)
C19 C20 1.393(4)
C14 C13 1.374(4)
C14 C15 1.378(4)
C16 C15 1.385(4)
C22 C23 1.376(4)
C22 C21 1.381(4)
C9 C10 1.509(3)
C24 C23 1.391(4)
C12 C13 1.391(4)
C8 C7 1.378(4)
C17 C18 1.515(4)
C6 C5 1.365(4)
C6 C7 1.389(4)
C21 C20 1.383(4)
C1 C2 1.507(4)
C4 C5 1.395(4)
