#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:43 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180480 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/49/7214922.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_7214922
loop_
_publ_author_name
'Chen, Kai'
'Liang, Li-Li'
'Liu, Hao-Jing'
'Tao, Zhu'
'Xue, Sai-Feng'
'Zhang, Yun-Qian'
'Zhu, Qian-Jiang'
_publ_section_title
;
 p-Hydroxybenzoic acid-assisted homochiral 1D-helical coordination
 polymers from calcium cations and cucurbit[5]uril
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              8049
_journal_paper_doi               10.1039/c2ce25958c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H40 N25 O20'
_chemical_formula_weight         1190.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8841(18)
_cell_length_b                   12.4803(14)
_cell_length_c                   14.1747(16)
_cell_measurement_temperature    293(2)
_cell_volume                     2810.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18741
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.116
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1230
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.165
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1396P)²+0.8217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1874
_reflns_number_gt                4847
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25958c.txt
_cod_data_source_block           compound2_no_squeeze
_cod_database_code               7214922
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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
C1 C 0.17062(19) -0.1949(2) -0.0759(2) 0.0259(7) Uani 1 1 d .
C2 C 0.1309(2) -0.1699(3) 0.0901(2) 0.0274(7) Uani 1 1 d .
H2A H 0.1192 -0.2461 0.0857 0.033 Uiso 1 1 calc R
H2B H 0.1685 -0.1590 0.1431 0.033 Uiso 1 1 calc R
C3 C -0.02338(19) -0.1540(3) 0.0835(2) 0.0258(7) Uani 1 1 d .
C4 C -0.1718(2) -0.0995(3) 0.0960(2) 0.0290(7) Uani 1 1 d .
H4A H -0.1806 -0.1764 0.0953 0.035 Uiso 1 1 calc R
H4B H -0.2005 -0.0711 0.1510 0.035 Uiso 1 1 calc R
C5 C -0.21564(19) -0.1113(3) -0.0696(2) 0.0273(7) Uani 1 1 d .
C6 C -0.2650(2) -0.0821(3) -0.2326(2) 0.0301(7) Uani 1 1 d .
H6A H -0.2727 -0.1592 -0.2309 0.036 Uiso 1 1 calc R
H6B H -0.3174 -0.0505 -0.2542 0.036 Uiso 1 1 calc R
C7 C -0.1361(2) -0.1262(3) -0.3209(2) 0.0302(7) Uani 1 1 d .
C8 C -0.0181(2) -0.1358(3) -0.4325(2) 0.0335(8) Uani 1 1 d .
H8A H -0.0171 -0.1163 -0.4987 0.040 Uiso 1 1 calc R
H8B H -0.0297 -0.2120 -0.4287 0.040 Uiso 1 1 calc R
C9 C -0.1167(2) 0.0250(3) -0.4163(2) 0.0296(7) Uani 1 1 d .
H9 H -0.1313 0.0253 -0.4835 0.035 Uiso 1 1 calc R
C10 C -0.1959(2) 0.0415(3) -0.3539(2) 0.0291(7) Uani 1 1 d .
H10 H -0.2466 0.0509 -0.3924 0.035 Uiso 1 1 calc R
C11 C -0.1004(2) 0.1808(3) -0.3263(2) 0.0266(7) Uani 1 1 d .
C12 C -0.2329(2) 0.1888(3) -0.2355(2) 0.0278(7) Uani 1 1 d .
H12A H -0.2220 0.2653 -0.2359 0.033 Uiso 1 1 calc R
H12B H -0.2903 0.1780 -0.2568 0.033 Uiso 1 1 calc R
C13 C -0.0474(2) 0.0121(3) 0.1563(2) 0.0248(6) Uani 1 1 d .
H13 H -0.0699 0.0167 0.2206 0.030 Uiso 1 1 calc R
C14 C 0.23856(19) -0.0547(3) 0.0027(2) 0.0275(7) Uani 1 1 d .
H14 H 0.2834 -0.0712 0.0479 0.033 Uiso 1 1 calc R
C15 C 0.2710(2) -0.0602(3) -0.1012(2) 0.0278(7) Uani 1 1 d .
H15 H 0.3320 -0.0717 -0.1039 0.033 Uiso 1 1 calc R
C16 C -0.1943(3) -0.0720(3) -0.6381(2) 0.0361(8) Uani 1 1 d .
C17 C -0.2374(2) -0.1414(3) -0.5667(2) 0.0306(7) Uani 1 1 d .
C18 C -0.1982(2) -0.2329(3) -0.5328(2) 0.0316(7) Uani 1 1 d .
H18 H -0.1468 -0.2537 -0.5583 0.038 Uiso 1 1 calc R
C19 C -0.2337(2) -0.2941(3) -0.4619(3) 0.0334(7) Uani 1 1 d .
H19 H -0.2067 -0.3557 -0.4408 0.040 Uiso 1 1 calc R
C20 C -0.3102(2) -0.2630(3) -0.4222(3) 0.0338(7) Uani 1 1 d .
C21 C -0.3514(2) -0.1730(3) -0.4572(3) 0.0383(8) Uani 1 1 d .
H21 H -0.4033 -0.1529 -0.4324 0.046 Uiso 1 1 calc R
C22 C -0.3152(2) -0.1133(3) -0.5289(3) 0.0343(8) Uani 1 1 d .
H22 H -0.3433 -0.0536 -0.5521 0.041 Uiso 1 1 calc R
N1 N -0.19953(19) -0.0570(2) -0.2994(2) 0.0316(6) Uani 1 1 d .
N2 N -0.08561(19) -0.0785(2) -0.3870(2) 0.0304(6) Uani 1 1 d .
N3 N -0.06443(19) 0.1154(2) -0.39225(19) 0.0301(6) Uani 1 1 d .
N4 N -0.17609(17) 0.1373(2) -0.3016(2) 0.0297(6) Uani 1 1 d .
N5 N -0.24769(19) -0.0444(2) -0.1378(2) 0.0329(6) Uani 1 1 d .
N6 N -0.20957(17) -0.0540(2) 0.0126(2) 0.0288(6) Uani 1 1 d .
N7 N -0.08261(17) -0.0786(2) 0.10536(19) 0.0270(6) Uani 1 1 d .
N8 N 0.05293(17) -0.1136(2) 0.1079(2) 0.0282(6) Uani 1 1 d .
N9 N 0.17269(16) -0.1354(2) 0.0045(2) 0.0275(6) Uani 1 1 d .
N10 N 0.22544(17) -0.1498(2) -0.1396(2) 0.0285(6) Uani 1 1 d .
O1 O -0.12582(16) -0.21470(19) -0.28781(18) 0.0368(6) Uani 1 1 d .
O2 O -0.19752(14) -0.20471(18) -0.08012(19) 0.0322(5) Uani 1 1 d .
O1W O -0.04901(19) -0.3240(2) -0.1403(2) 0.0509(7) Uani 1 1 d .
O3 O -0.03705(15) -0.24127(18) 0.04838(18) 0.0339(6) Uani 1 1 d .
O2W O 0.0000 0.0000 -0.1418(14) 0.251(8) Uani 1 2 d S
O4 O 0.12894(15) -0.27520(19) -0.08959(18) 0.0334(5) Uani 1 1 d .
O3W O -0.0122(2) -0.2431(3) -0.7047(3) 0.0687(9) Uani 1 1 d .
O5 O -0.07075(15) 0.26366(18) -0.29608(17) 0.0330(5) Uani 1 1 d .
O4W O -0.4362(6) 0.0576(7) -0.3947(8) 0.168(3) Uani 1 1 d .
O6 O -0.2360(2) 0.0031(2) -0.67614(19) 0.0449(7) Uani 1 1 d .
O5W O 0.1258(3) -0.4840(3) -0.2083(6) 0.139(3) Uani 1 1 d .
O7 O -0.1192(2) -0.0868(3) -0.6551(3) 0.0679(11) Uani 1 1 d .
H7 H -0.1017 -0.1366 -0.6229 0.102 Uiso 1 1 calc R
O6W O 0.0184(13) -0.4433(9) 0.1327(10) 0.287(9) Uani 1 1 d .
O8 O -0.34613(19) -0.3171(2) -0.3500(2) 0.0458(7) Uani 1 1 d .
H8 H -0.3164 -0.3683 -0.3357 0.069 Uiso 1 1 calc R
O7W O 0.0667(5) -0.4730(5) -0.0246(6) 0.139(2) Uani 1 1 d .
O8W O -0.4403(6) 0.0586(8) -0.2922(6) 0.159(3) Uani 1 1 d .
O9W O -0.4704(6) 0.0768(7) -0.5980(7) 0.170(4) Uani 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'
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
O4 C1 N9 126.6(3) . .
O4 C1 N10 125.2(3) . .
N9 C1 N10 108.2(3) . .
N8 C2 N9 113.2(3) . .
O3 C3 N8 126.6(3) . .
O3 C3 N7 125.9(3) . .
N8 C3 N7 107.5(3) . .
N6 C4 N7 114.3(3) . .
O2 C5 N6 126.2(3) . .
O2 C5 N5 125.9(3) . .
N6 C5 N5 107.9(3) . .
N1 C6 N5 113.6(3) . .
O1 C7 N1 126.3(3) . .
O1 C7 N2 125.6(3) . .
N1 C7 N2 108.1(3) . .
N2 C8 N3 114.1(3) . 2
N3 C9 N2 115.8(3) . .
N3 C9 C10 103.2(3) . .
N2 C9 C10 103.4(3) . .
N4 C10 N1 115.9(3) . .
N4 C10 C9 103.1(3) . .
N1 C10 C9 102.9(3) . .
O5 C11 N4 126.1(3) . .
O5 C11 N3 126.0(3) . .
N4 C11 N3 107.8(3) . .
N10 C12 N4 114.0(3) 2 .
N8 C13 N7 115.1(2) 2 .
N8 C13 C13 103.4(3) 2 2
N7 C13 C13 102.9(3) . 2
N6 C14 N9 114.9(3) 2 .
N6 C14 C15 103.8(3) 2 .
N9 C14 C15 102.9(3) . .
N10 C15 N5 115.8(3) . 2
N10 C15 C14 103.0(3) . .
N5 C15 C14 102.3(3) 2 .
O7 C16 O6 122.2(4) . .
O7 C16 C17 119.3(3) . .
O6 C16 C17 118.4(4) . .
C18 C17 C22 118.1(3) . .
C18 C17 C16 120.4(3) . .
C22 C17 C16 121.4(3) . .
C19 C18 C17 121.6(3) . .
C18 C19 C20 119.7(3) . .
O8 C20 C21 118.3(3) . .
O8 C20 C19 122.3(3) . .
C21 C20 C19 119.4(3) . .
C22 C21 C20 120.0(3) . .
C21 C22 C17 121.1(3) . .
C7 N1 C6 122.9(3) . .
C7 N1 C10 112.9(3) . .
C6 N1 C10 124.2(3) . .
C7 N2 C8 121.8(3) . .
C7 N2 C9 112.6(3) . .
C8 N2 C9 124.7(3) . .
C11 N3 C9 112.9(3) . .
C11 N3 C8 122.8(3) . 2
C9 N3 C8 124.4(3) . 2
C11 N4 C10 112.9(3) . .
C11 N4 C12 122.5(3) . .
C10 N4 C12 124.4(3) . .
C5 N5 C6 121.6(3) . .
C5 N5 C15 112.9(3) . 2
C6 N5 C15 125.1(3) . 2
C5 N6 C14 112.7(3) . 2
C5 N6 C4 121.4(3) . .
C14 N6 C4 125.7(3) 2 .
C3 N7 C4 122.0(3) . .
C3 N7 C13 112.6(3) . .
C4 N7 C13 124.2(3) . .
C3 N8 C13 113.2(3) . 2
C3 N8 C2 122.6(3) . .
C13 N8 C2 124.2(3) 2 .
C1 N9 C2 121.9(3) . .
C1 N9 C14 112.4(3) . .
C2 N9 C14 123.4(3) . .
C1 N10 C15 112.8(3) . .
C1 N10 C12 122.0(3) . 2
C15 N10 C12 125.1(3) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.217(4) .
C1 N9 1.360(4) .
C1 N10 1.375(4) .
C2 N8 1.446(4) .
C2 N9 1.449(4) .
C3 O3 1.217(4) .
C3 N8 1.358(4) .
C3 N7 1.366(4) .
C4 N6 1.442(4) .
C4 N7 1.447(4) .
C5 O2 1.210(4) .
C5 N6 1.370(4) .
C5 N5 1.376(4) .
C6 N1 1.442(5) .
C6 N5 1.450(4) .
C7 O1 1.211(4) .
C7 N1 1.362(5) .
C7 N2 1.369(5) .
C8 N2 1.440(5) .
C8 N3 1.453(5) 2
C9 N3 1.442(4) .
C9 N2 1.445(4) .
C9 C10 1.551(5) .
C10 N4 1.442(4) .
C10 N1 1.452(4) .
C11 O5 1.214(4) .
C11 N4 1.365(4) .
C11 N3 1.367(4) .
C12 N10 1.449(4) 2
C12 N4 1.450(4) .
C13 N8 1.443(4) 2
C13 N7 1.454(4) .
C13 C13 1.537(6) 2
C14 N6 1.440(4) 2
C14 N9 1.453(4) .
C14 C15 1.562(5) .
C15 N10 1.439(4) .
C15 N5 1.452(4) 2
C16 O7 1.231(5) .
C16 O6 1.268(5) .
C16 C17 1.497(5) .
C17 C18 1.388(5) .
C17 C22 1.392(5) .
C18 C19 1.382(5) .
C19 C20 1.394(5) .
C20 O8 1.353(5) .
C20 C21 1.392(5) .
C21 C22 1.385(5) .
N3 C8 1.453(5) 2
N5 C15 1.452(4) 2
N6 C14 1.440(4) 2
N8 C13 1.443(4) 2
N10 C12 1.449(4) 2
O4W O8W 1.455(11) .
O6W O6W 1.53(3) 2_545
