#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:23:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180076 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052276.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_7052276
loop_
_publ_author_name
'Arduini, Arturo'
'Massera, Chiara'
'Pochini, Andrea'
'Secchi, Andrea'
'Ugozzoli, Franco'
_publ_section_title
;
 Organic guests inclusion by tungsten-calix[4]arene hosts
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              952
_journal_paper_doi               10.1039/b603006h
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C31 H27 N O6 W'
_chemical_formula_weight         693.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.940(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.789(5)
_cell_length_b                   17.600(5)
_cell_length_c                   16.397(5)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     2527.0(18)
_computing_cell_refinement       'DIPCHIGE software package, 2004'
_computing_data_collection       'DIPCHIGE software package, 2004'
_computing_data_reduction        'DIFAU92, 1992'
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       'scintil counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11417
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  1.12
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         4.023
_refine_diff_density_min         -8.021
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         11083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                5990
_reflns_number_total             11083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b603006h.txt
_cod_data_source_block           calixw3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7052276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.28553(2) 0.417335(13) 0.255172(16) 0.03681(9) Uani 1 1 d . . .
O1A O 0.2401(4) 0.3427(2) 0.1707(3) 0.0425(10) Uani 1 1 d . . .
C1A C 0.3348(6) 0.2880(3) 0.1440(4) 0.0385(13) Uani 1 1 d . . .
C2A C 0.3396(7) 0.2172(3) 0.1818(4) 0.0422(14) Uani 1 1 d . . .
C3A C 0.4434(7) 0.1634(4) 0.1568(4) 0.0462(15) Uani 1 1 d . . .
H3A H 0.4499 0.1145 0.1828 0.063(7) Uiso 1 1 calc R . .
C4A C 0.5359(8) 0.1793(4) 0.0955(4) 0.0502(16) Uani 1 1 d . . .
H4A H 0.6077 0.1420 0.0799 0.063(7) Uiso 1 1 calc R . .
C5A C 0.5259(8) 0.2496(4) 0.0560(4) 0.0469(14) Uani 1 1 d . . .
H5A H 0.5888 0.2598 0.0122 0.063(7) Uiso 1 1 calc R . .
C6A C 0.4246(7) 0.3056(4) 0.0798(4) 0.0423(14) Uani 1 1 d . . .
C20A C 0.2387(7) 0.1994(4) 0.2521(4) 0.0448(15) Uani 1 1 d . . .
H20A H 0.1490 0.2307 0.2454 0.041(7) Uiso 1 1 calc R . .
H20B H 0.2062 0.1474 0.2472 0.041(7) Uiso 1 1 calc R . .
O1B O 0.2360(4) 0.3428(2) 0.3349(3) 0.0433(10) Uani 1 1 d . . .
C1B C 0.3150(6) 0.2852(3) 0.3750(4) 0.0414(13) Uani 1 1 d . . .
C2B C 0.3953(7) 0.2993(3) 0.4503(4) 0.0422(14) Uani 1 1 d . . .
C3B C 0.4731(8) 0.2403(4) 0.4905(4) 0.0506(16) Uani 1 1 d . . .
H3B H 0.5281 0.2492 0.5428 0.063(7) Uiso 1 1 calc R . .
C4B C 0.4726(9) 0.1681(4) 0.4564(5) 0.0584(19) Uani 1 1 d . . .
H4B H 0.5259 0.1271 0.4850 0.063(7) Uiso 1 1 calc R . .
C5B C 0.3941(8) 0.1559(4) 0.3805(5) 0.0493(16) Uani 1 1 d . . .
H5B H 0.3956 0.1060 0.3570 0.063(7) Uiso 1 1 calc R . .
C6B C 0.3151(6) 0.2117(3) 0.3378(4) 0.0418(14) Uani 1 1 d . . .
C20B C 0.4129(8) 0.3795(4) 0.4845(4) 0.0493(16) Uani 1 1 d . . .
H20C H 0.4296 0.3773 0.5431 0.041(7) Uiso 1 1 calc R . .
H20D H 0.3205 0.4076 0.4708 0.041(7) Uiso 1 1 calc R . .
O1C O 0.3859(4) 0.4759(2) 0.3430(3) 0.0423(10) Uani 1 1 d . . .
C1C C 0.5299(6) 0.4662(3) 0.3819(4) 0.0377(12) Uani 1 1 d . . .
C2C C 0.6537(7) 0.5021(3) 0.3459(4) 0.0381(12) Uani 1 1 d . . .
C3C C 0.8000(7) 0.4875(3) 0.3842(4) 0.0457(15) Uani 1 1 d . . .
H3C H 0.8874 0.5101 0.3625 0.063(7) Uiso 1 1 calc R . .
C4C C 0.8209(8) 0.4413(4) 0.4524(5) 0.0502(16) Uani 1 1 d . . .
H4C H 0.9223 0.4310 0.4765 0.063(7) Uiso 1 1 calc R . .
C5C C 0.6970(9) 0.4101(4) 0.4860(4) 0.0514(17) Uani 1 1 d . . .
H5C H 0.7127 0.3803 0.5351 0.063(7) Uiso 1 1 calc R . .
C6C C 0.5484(8) 0.4210(3) 0.4496(4) 0.0422(13) Uani 1 1 d . . .
C20C C 0.6278(7) 0.5541(3) 0.2730(4) 0.0422(13) Uani 1 1 d . . .
H20E H 0.5260 0.5741 0.2718 0.041(7) Uiso 1 1 calc R . .
H20F H 0.6972 0.5961 0.2804 0.041(7) Uiso 1 1 calc R . .
O1D O 0.3869(4) 0.4760(2) 0.1797(3) 0.0413(9) Uani 1 1 d . . .
C1D C 0.5279(6) 0.4758(3) 0.1488(4) 0.0376(12) Uani 1 1 d . . .
C2D C 0.5457(8) 0.4355(4) 0.0782(4) 0.0435(14) Uani 1 1 d . . .
C3D C 0.6887(9) 0.4403(4) 0.0445(4) 0.0476(15) Uani 1 1 d . . .
H3D H 0.7042 0.4143 -0.0055 0.063(7) Uiso 1 1 calc R . .
C4D C 0.8056(8) 0.4824(4) 0.0839(5) 0.0583(19) Uani 1 1 d . . .
H4D H 0.9017 0.4859 0.0604 0.063(7) Uiso 1 1 calc R . .
C5D C 0.7865(7) 0.5194(4) 0.1558(4) 0.0462(15) Uani 1 1 d . . .
H5D H 0.8707 0.5471 0.1825 0.063(7) Uiso 1 1 calc R . .
C6D C 0.6480(6) 0.5177(3) 0.1915(4) 0.0387(12) Uani 1 1 d . . .
C20D C 0.4205(8) 0.3829(4) 0.0405(4) 0.0474(15) Uani 1 1 d . . .
H20G H 0.3228 0.4058 0.0462 0.041(7) Uiso 1 1 calc R . .
H20H H 0.4317 0.3773 -0.0169 0.041(7) Uiso 1 1 calc R . .
O1 O 0.1150(4) 0.4642(3) 0.2469(3) 0.0551(13) Uani 1 1 d . . .
O1G O 0.5180(4) 0.3555(2) 0.2604(2) 0.0342(8) Uani 1 1 d . . .
C1G C 0.6129(6) 0.3164(3) 0.3029(4) 0.0349(11) Uani 1 1 d . . .
H1G H 0.5825 0.2976 0.3540 0.093(12) Uiso 1 1 calc R . .
N1G N 0.7499(5) 0.2987(3) 0.2840(3) 0.0325(9) Uani 1 1 d . . .
C2G C 0.8126(8) 0.3231(5) 0.2084(5) 0.061(2) Uani 1 1 d . . .
H2G1 H 0.7307 0.3379 0.1691 0.093(12) Uiso 1 1 calc R . .
H2G2 H 0.8681 0.2818 0.1867 0.093(12) Uiso 1 1 calc R . .
H2G3 H 0.8800 0.3654 0.2198 0.093(12) Uiso 1 1 calc R . .
C3G C 0.8521(8) 0.2535(5) 0.3420(5) 0.062(2) Uani 1 1 d . . .
H3G1 H 0.8003 0.2419 0.3897 0.093(12) Uiso 1 1 calc R . .
H3G2 H 0.9427 0.2823 0.3578 0.093(12) Uiso 1 1 calc R . .
H3G3 H 0.8795 0.2072 0.3161 0.093(12) 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'
O O 0.0106 0.0060 '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'
W W -0.8490 6.8722 '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
O1 W1 O1D 98.3(2) . . ?
O1 W1 O1C 98.3(2) . . ?
O1D W1 O1C 89.18(19) . . ?
O1 W1 O1A 98.4(2) . . ?
O1D W1 O1A 88.9(2) . . ?
O1C W1 O1A 163.32(16) . . ?
O1 W1 O1B 97.7(2) . . ?
O1D W1 O1B 163.97(16) . . ?
O1C W1 O1B 88.46(19) . . ?
O1A W1 O1B 88.8(2) . . ?
O1 W1 O1G 177.4(2) . . ?
O1D W1 O1G 79.41(15) . . ?
O1C W1 O1G 82.96(15) . . ?
O1A W1 O1G 80.40(15) . . ?
O1B W1 O1G 84.56(15) . . ?
C1A O1A W1 128.0(3) . . ?
O1A C1A C2A 118.9(6) . . ?
O1A C1A C6A 118.8(5) . . ?
C2A C1A C6A 122.3(6) . . ?
C1A C2A C3A 118.1(6) . . ?
C1A C2A C20A 121.1(5) . . ?
C3A C2A C20A 120.7(6) . . ?
C4A C3A C2A 121.1(6) . . ?
C3A C4A C5A 120.2(6) . . ?
C6A C5A C4A 120.6(7) . . ?
C5A C6A C1A 117.7(6) . . ?
C5A C6A C20D 120.5(6) . . ?
C1A C6A C20D 121.7(6) . . ?
C6B C20A C2A 115.1(5) . . ?
C1B O1B W1 134.1(3) . . ?
O1B C1B C2B 119.5(6) . . ?
O1B C1B C6B 119.1(6) . . ?
C2B C1B C6B 121.4(6) . . ?
C1B C2B C3B 118.8(6) . . ?
C1B C2B C20B 121.4(6) . . ?
C3B C2B C20B 119.5(6) . . ?
C2B C3B C4B 120.8(7) . . ?
C3B C4B C5B 119.2(7) . . ?
C6B C5B C4B 122.8(7) . . ?
C5B C6B C1B 116.9(6) . . ?
C5B C6B C20A 122.5(6) . . ?
C1B C6B C20A 120.4(6) . . ?
C2B C20B C6C 111.0(5) . . ?
C1C O1C W1 128.6(3) . . ?
O1C C1C C6C 119.4(6) . . ?
O1C C1C C2C 117.1(5) . . ?
C6C C1C C2C 123.5(6) . . ?
C3C C2C C1C 115.8(6) . . ?
C3C C2C C20C 122.4(5) . . ?
C1C C2C C20C 121.8(5) . . ?
C4C C3C C2C 121.4(6) . . ?
C3C C4C C5C 120.3(6) . . ?
C6C C5C C4C 121.0(6) . . ?
C1C C6C C5C 117.9(6) . . ?
C1C C6C C20B 122.3(6) . . ?
C5C C6C C20B 119.7(6) . . ?
C6D C20C C2C 115.1(5) . . ?
C1D O1D W1 136.7(4) . . ?
O1D C1D C2D 118.8(5) . . ?
O1D C1D C6D 118.1(6) . . ?
C2D C1D C6D 123.2(6) . . ?
C1D C2D C3D 117.7(6) . . ?
C1D C2D C20D 121.4(6) . . ?
C3D C2D C20D 120.8(7) . . ?
C4D C3D C2D 120.0(7) . . ?
C3D C4D C5D 121.0(7) . . ?
C4D C5D C6D 121.8(7) . . ?
C5D C6D C1D 116.3(6) . . ?
C5D C6D C20C 122.4(6) . . ?
C1D C6D C20C 121.2(5) . . ?
C6A C20D C2D 112.6(5) . . ?
C1G O1G W1 145.9(4) . . ?
O1G C1G N1G 125.8(6) . . ?
C1G N1G C2G 123.6(5) . . ?
C1G N1G C3G 119.7(5) . . ?
C2G N1G C3G 116.7(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
W1 O1 1.706(4) . ?
W1 O1D 1.892(4) . ?
W1 O1C 1.922(4) . ?
W1 O1A 1.927(4) . ?
W1 O1B 1.928(5) . ?
W1 O1G 2.310(3) . ?
O1A C1A 1.368(7) . ?
C1A C2A 1.391(9) . ?
C1A C6A 1.403(9) . ?
C2A C3A 1.401(8) . ?
C2A C20A 1.545(9) . ?
C3A C4A 1.374(10) . ?
C4A C5A 1.396(9) . ?
C5A C6A 1.406(9) . ?
C6A C20D 1.505(9) . ?
C20A C6B 1.520(9) . ?
O1B C1B 1.366(7) . ?
C1B C2B 1.391(10) . ?
C1B C6B 1.429(9) . ?
C2B C3B 1.380(9) . ?
C2B C20B 1.522(9) . ?
C3B C4B 1.388(10) . ?
C4B C5B 1.387(11) . ?
C5B C6B 1.361(9) . ?
C20B C6C 1.548(9) . ?
O1C C1C 1.378(7) . ?
C1C C6C 1.364(9) . ?
C1C C2C 1.429(8) . ?
C2C C3C 1.405(8) . ?
C2C C20C 1.507(9) . ?
C3C C4C 1.381(10) . ?
C4C C5C 1.377(11) . ?
C5C C6C 1.402(11) . ?
C20C C6D 1.507(9) . ?
O1D C1D 1.379(7) . ?
C1D C2D 1.379(9) . ?
C1D C6D 1.422(8) . ?
C2D C3D 1.417(10) . ?
C2D C20D 1.527(9) . ?
C3D C4D 1.381(11) . ?
C4D C5D 1.370(11) . ?
C5D C6D 1.395(8) . ?
O1G C1G 1.247(7) . ?
C1G N1G 1.307(7) . ?
N1G C2G 1.463(9) . ?
N1G C3G 1.482(8) . ?
