#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214373.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_7214373
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(F), 5(H2 O)'
_chemical_formula_sum            'C24 H44 F4 N4 O8'
_chemical_formula_weight         592.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.561(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.2013(12)
_cell_length_b                   11.1503(4)
_cell_length_c                   24.7773(10)
_cell_measurement_temperature    298(2)
_cell_volume                     5829.9(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13715
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6652
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1310P)²+11.5967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2311
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                4624
_reflns_number_total             7502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00149d2.cif
_cod_data_source_block           LH4-4F-5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        5830.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7214373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O2 O 0.25856(10) 0.8895(2) 0.46535(9) 0.0487(5) Uani 1 1 d .
F5 F 0.35397(11) 0.1731(2) 0.27874(10) 0.0712(6) Uani 1 1 d .
O3 O 0.40115(10) 0.9255(2) 0.44820(9) 0.0520(5) Uani 1 1 d .
O1 O 0.30328(12) 1.1768(2) 0.45027(10) 0.0566(6) Uani 1 1 d .
F3 F 0.33872(12) 0.8159(2) 0.22671(11) 0.0777(7) Uani 1 1 d .
N1 N 0.27861(11) 0.9858(2) 0.37346(10) 0.0422(5) Uani 1 1 d .
H1NA H 0.3004 0.9909 0.4135 0.051 Uiso 1 1 calc R
F2 F 0.43665(11) 0.4990(2) 0.34667(11) 0.0805(7) Uani 1 1 d .
N3 N 0.28028(12) 0.9704(2) 0.69588(10) 0.0469(6) Uani 1 1 d .
H3NB H 0.2429 0.9631 0.6976 0.056 Uiso 1 1 calc R
H3NC H 0.2949 1.0446 0.7063 0.056 Uiso 1 1 calc R
H3NA H 0.3075 0.9182 0.7206 0.056 Uiso 1 1 calc R
O7 O 0.57061(11) 0.3390(3) 0.29933(12) 0.0742(8) Uani 1 1 d G
H7A H 0.5665 0.3839 0.3252 0.111 Uiso 1 1 d G
H7B H 0.5539 0.2711 0.2992 0.111 Uiso 1 1 d G
O4 O 0.32776(11) 0.6317(3) 0.29666(13) 0.0804(9) Uani 1 1 d G
H4B H 0.3661 0.6104 0.3162 0.121 Uiso 1 1 d G
H4A H 0.3266 0.6941 0.2765 0.121 Uiso 1 1 d G
C11 C 0.25979(13) 0.9091(2) 0.52065(12) 0.0397(6) Uani 1 1 d .
C14 C 0.27301(13) 0.9465(2) 0.63524(12) 0.0399(6) Uani 1 1 d .
O8 O 0.58153(13) 0.5383(3) 0.28626(14) 0.0821(9) Uani 1 1 d G
H8B H 0.5869 0.4988 0.3173 0.123 Uiso 1 1 d G
H8A H 0.5809 0.4904 0.2593 0.123 Uiso 1 1 d G
O6 O 0.29806(13) 0.3524(3) 0.27636(16) 0.0891(10) Uani 1 1 d GD
C19 C 0.43421(13) 0.8715(3) 0.50273(13) 0.0455(7) Uani 1 1 d .
O5 O 0.4435(2) 0.8561(4) 0.2825(2) 0.141(2) Uani 1 1 d G
H5B H 0.4646 0.8394 0.2625 0.211 Uiso 1 1 d G
H5A H 0.4044 0.8609 0.2593 0.211 Uiso 1 1 d G
C13 C 0.21514(14) 0.9668(3) 0.58823(13) 0.0449(6) Uani 1 1 d .
H13 H 0.1809 0.9929 0.5954 0.054 Uiso 1 1 calc R
C12 C 0.20811(14) 0.9485(3) 0.53045(13) 0.0452(7) Uani 1 1 d .
H12 H 0.1693 0.9623 0.4987 0.054 Uiso 1 1 calc R
C3 C 0.34937(15) 1.2230(3) 0.50184(13) 0.0464(7) Uani 1 1 d .
N2 N 0.48441(17) 1.3427(4) 0.66840(14) 0.0597(8) Uani 1 1 d .
C16 C 0.31735(14) 0.8873(3) 0.56815(13) 0.0472(7) Uani 1 1 d .
H16 H 0.3515 0.8597 0.5612 0.057 Uiso 1 1 calc R
C15 C 0.32439(14) 0.9060(3) 0.62545(13) 0.0473(7) Uani 1 1 d .
H15 H 0.3631 0.8918 0.6572 0.057 Uiso 1 1 calc R
C6 C 0.43768(16) 1.3013(3) 0.61016(14) 0.0500(7) Uani 1 1 d .
C9 C 0.22246(15) 0.9067(3) 0.36319(13) 0.0511(7) Uani 1 1 d .
H9A H 0.2335 0.8235 0.3609 0.061 Uiso 1 1 calc R
H9B H 0.1875 0.9279 0.3260 0.061 Uiso 1 1 calc R
C17 C 0.32435(15) 0.9320(3) 0.35082(13) 0.0501(7) Uani 1 1 d .
H17B H 0.3012 0.8873 0.3147 0.060 Uiso 1 1 calc R
H17A H 0.3478 0.9953 0.3420 0.060 Uiso 1 1 calc R
C1 C 0.26001(17) 1.1120(3) 0.35228(13) 0.0540(8) Uani 1 1 d .
H1B H 0.2184 1.1298 0.3507 0.065 Uiso 1 1 calc R
H1A H 0.2584 1.1218 0.3128 0.065 Uiso 1 1 calc R
C10 C 0.20312(15) 0.9231(3) 0.41373(13) 0.0514(7) Uani 1 1 d .
H10A H 0.1916 1.0058 0.4164 0.062 Uiso 1 1 calc R
H10B H 0.1675 0.8718 0.4089 0.062 Uiso 1 1 calc R
F1 F 0.5000 0.0504(5) 0.2500 0.154(2) Uani 1 2 d S
N4 N 0.53005(15) 0.7283(4) 0.67503(13) 0.0766(10) Uani 1 1 d .
H4NB H 0.5462 0.6569 0.6730 0.092 Uiso 1 1 calc R
H4NA H 0.5025 0.7202 0.6913 0.092 Uiso 1 1 calc R
H4NC H 0.5611 0.7775 0.6972 0.092 Uiso 1 1 calc R
C8 C 0.34008(17) 1.2020(3) 0.55283(15) 0.0535(8) Uani 1 1 d .
H8 H 0.3041 1.1613 0.5505 0.064 Uiso 1 1 calc R
C20 C 0.43843(16) 0.7487(3) 0.51135(15) 0.0555(8) Uani 1 1 d .
H20 H 0.4205 0.6970 0.4792 0.067 Uiso 1 1 calc R
C18 C 0.36929(16) 0.8503(3) 0.39758(14) 0.0542(8) Uani 1 1 d .
H18A H 0.3464 0.7867 0.4069 0.065 Uiso 1 1 calc R
H18B H 0.3993 0.8146 0.3844 0.065 Uiso 1 1 calc R
C22 C 0.49745(15) 0.7784(4) 0.61482(15) 0.0616(9) Uani 1 1 d .
C7 C 0.38388(16) 1.2414(3) 0.60664(14) 0.0536(8) Uani 1 1 d .
H7 H 0.3775 1.2279 0.6408 0.064 Uiso 1 1 calc R
C23 C 0.49476(16) 0.9031(4) 0.60640(15) 0.0634(10) Uani 1 1 d .
H23 H 0.5143 0.9542 0.6386 0.076 Uiso 1 1 calc R
C24 C 0.46287(15) 0.9495(3) 0.55005(14) 0.0557(8) Uani 1 1 d .
H24 H 0.4606 1.0320 0.5439 0.067 Uiso 1 1 calc R
C2 C 0.3087(2) 1.1959(3) 0.39511(14) 0.0602(9) Uani 1 1 d .
H2B H 0.3509 1.1761 0.3989 0.072 Uiso 1 1 calc R
H2A H 0.2994 1.2785 0.3822 0.072 Uiso 1 1 calc R
C4 C 0.40195(18) 1.2859(3) 0.50461(15) 0.0576(8) Uani 1 1 d .
H4 H 0.4075 1.3022 0.4703 0.069 Uiso 1 1 calc R
C5 C 0.44654(17) 1.3245(3) 0.55985(16) 0.0585(8) Uani 1 1 d .
H5 H 0.4823 1.3661 0.5625 0.070 Uiso 1 1 calc R
C21 C 0.46960(17) 0.7032(4) 0.56845(16) 0.0626(9) Uani 1 1 d .
H21 H 0.4713 0.6208 0.5747 0.075 Uiso 1 1 calc R
F4 F 0.42834(15) 0.5021(3) 0.43620(16) 0.0486(8) Uani 0.50 1 d P
H2NA H 0.508(2) 1.406(4) 0.6614(18) 0.073(12) Uiso 1 1 d .
H2NB H 0.469(2) 1.383(5) 0.691(2) 0.090(16) Uiso 1 1 d .
H2NC H 0.509(3) 1.293(5) 0.688(2) 0.096(18) Uiso 1 1 d .
H6A H 0.313(2) 0.286(2) 0.271(2) 0.087(15) Uiso 1 1 d D
H6B H 0.315(3) 0.422(3) 0.280(3) 0.14(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'
F F 0.0171 0.0103 '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 119.1(2)
C19 O3 C18 118.3(3)
C3 O1 C2 119.0(3)
C1 N1 C9 112.8(3)
C1 N1 C17 112.7(2)
C9 N1 C17 113.4(2)
O2 C11 C16 115.6(3)
O2 C11 C12 124.2(3)
C16 C11 C12 120.3(3)
C13 C14 C15 120.7(3)
C13 C14 N3 119.4(3)
C15 C14 N3 119.8(3)
C20 C19 O3 123.8(3)
C20 C19 C24 120.8(3)
O3 C19 C24 115.4(3)
C14 C13 C12 120.1(3)
C13 C12 C11 119.1(3)
O1 C3 C4 124.2(3)
O1 C3 C8 115.2(3)
C4 C3 C8 120.5(3)
C15 C16 C11 120.6(3)
C16 C15 C14 119.2(3)
C5 C6 C7 120.4(3)
C5 C6 N2 120.3(3)
C7 C6 N2 119.3(3)
N1 C9 C10 108.9(2)
C18 C17 N1 108.8(2)
N1 C1 C2 108.2(3)
O2 C10 C9 104.0(3)
C7 C8 C3 120.0(3)
C19 C20 C21 119.5(3)
O3 C18 C17 105.1(3)
C21 C22 C23 120.8(3)
C21 C22 N4 119.3(4)
C23 C22 N4 119.9(4)
C8 C7 C6 120.0(3)
C24 C23 C22 119.6(3)
C23 C24 C19 119.2(3)
O1 C2 C1 104.0(3)
C3 C4 C5 118.9(3)
C6 C5 C4 120.2(3)
C22 C21 C20 120.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O2 C11 1.376(3)
O2 C10 1.436(4)
O3 C19 1.384(3)
O3 C18 1.433(4)
O1 C3 1.380(4)
O1 C2 1.439(4)
N1 C1 1.502(4)
N1 C9 1.504(4)
N1 C17 1.515(4)
N3 C14 1.465(4)
C11 C16 1.386(4)
C11 C12 1.390(4)
C14 C13 1.382(4)
C14 C15 1.387(4)
C19 C20 1.383(5)
C19 C24 1.387(5)
C13 C12 1.387(4)
C3 C4 1.384(5)
C3 C8 1.387(4)
N2 C6 1.473(4)
C16 C15 1.376(4)
C6 C5 1.370(5)
C6 C7 1.386(5)
C9 C10 1.507(4)
C17 C18 1.502(4)
C1 C2 1.510(5)
N4 C22 1.473(4)
C8 C7 1.370(5)
C20 C21 1.390(5)
C22 C21 1.351(6)
C22 C23 1.404(6)
C23 C24 1.380(5)
C4 C5 1.397(5)
