#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:39:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179801 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009782.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_7009782
loop_
_publ_author_name
'Cooper, James B.'
'Drew, Michael G. B.'
'Beer, Paul D.'
_publ_section_title
;
 Alkali metal cation cooperative anion recognition by heteroditopic
 bis(calix[4]arene) rhenium(I) bipyridyl and ferrocene receptor
 molecules
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2721
_journal_paper_doi               10.1039/b003569f
_journal_year                    2000
_chemical_formula_sum            'C40 H41 N O12'
_chemical_formula_weight         727.74
_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                 114.840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.193(15)
_cell_length_b                   21.08(2)
_cell_length_c                   14.730(15)
_cell_measurement_temperature    293(2)
_cell_volume                     3718(7)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10799
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1821P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                3665
_reflns_number_total             6060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003569f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3717(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7009782
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.9109(3) -0.03797(15) 0.6115(3) 0.0575(9) Uani 1 d . . .
C12 C 0.9381(3) -0.08377(17) 0.6852(3) 0.0689(10) Uani 1 d . . .
H12 H 0.9347 -0.1265 0.6683 0.083 Uiso 1 calc R . .
C13 C 0.9703(3) -0.06628(19) 0.7841(3) 0.0700(11) Uani 1 d . . .
C14 C 0.9763(3) -0.00380(18) 0.8108(3) 0.0668(10) Uani 1 d . . .
H14 H 0.9966 0.0067 0.8775 0.080 Uiso 1 calc R . .
C15 C 0.9528(3) 0.04380(16) 0.7409(2) 0.0596(9) Uani 1 d . . .
C16 C 0.9203(3) 0.02639(15) 0.6411(2) 0.0548(8) Uani 1 d . . .
C17 C 0.9620(3) 0.11285(17) 0.7724(3) 0.0656(10) Uani 1 d . . .
H17A H 1.0021 0.1158 0.8445 0.079 Uiso 1 calc R . .
H17B H 1.0042 0.1360 0.7428 0.079 Uiso 1 calc R . .
C21 C 0.8478(3) 0.14267(16) 0.7398(3) 0.0598(9) Uani 1 d . . .
C22 C 0.7830(4) 0.12890(19) 0.7912(3) 0.0728(11) Uani 1 d . . .
H22 H 0.8115 0.1032 0.8478 0.087 Uiso 1 calc R . .
C23 C 0.6762(4) 0.1533(2) 0.7584(3) 0.0762(11) Uani 1 d . . .
H23 H 0.6334 0.1442 0.7934 0.091 Uiso 1 calc R . .
C24 C 0.6326(3) 0.19101(18) 0.6743(3) 0.0688(10) Uani 1 d . . .
H24 H 0.5602 0.2065 0.6527 0.083 Uiso 1 calc R . .
C25 C 0.6937(3) 0.20608(15) 0.6221(3) 0.0589(9) Uani 1 d . . .
C26 C 0.8019(3) 0.18206(15) 0.6561(2) 0.0556(9) Uani 1 d . . .
C27 C 0.6428(3) 0.24696(15) 0.5284(3) 0.0660(10) Uani 1 d . . .
H27A H 0.6118 0.2851 0.5436 0.079 Uiso 1 calc R . .
H27B H 0.7010 0.2596 0.5082 0.079 Uiso 1 calc R . .
C31 C 0.5517(3) 0.21214(16) 0.4427(3) 0.0605(9) Uani 1 d . . .
C32 C 0.4402(3) 0.22530(17) 0.4167(3) 0.0674(10) Uani 1 d . . .
H32 H 0.4210 0.2578 0.4493 0.081 Uiso 1 calc R . .
C33 C 0.3575(3) 0.1909(2) 0.3434(3) 0.0746(11) Uani 1 d . . .
H33 H 0.2828 0.2009 0.3252 0.089 Uiso 1 calc R . .
C34 C 0.3857(3) 0.14196(18) 0.2974(3) 0.0662(10) Uani 1 d . . .
H34 H 0.3289 0.1178 0.2503 0.079 Uiso 1 calc R . .
C35 C 0.4957(3) 0.12684(16) 0.3182(2) 0.0571(9) Uani 1 d . . .
C36 C 0.5783(3) 0.16514(15) 0.3892(2) 0.0537(8) Uani 1 d . . .
C37 C 0.5238(3) 0.07015(17) 0.2697(2) 0.0630(9) Uani 1 d . . .
H37A H 0.5749 0.0834 0.2415 0.076 Uiso 1 calc R . .
H37B H 0.4560 0.0550 0.2154 0.076 Uiso 1 calc R . .
C41 C 0.5765(3) 0.01609(16) 0.3431(2) 0.0576(9) Uani 1 d . . .
C42 C 0.5140(3) -0.01751(17) 0.3827(3) 0.0667(10) Uani 1 d . . .
H42 H 0.4385 -0.0082 0.3610 0.080 Uiso 1 calc R . .
C43 C 0.5611(4) -0.06441(18) 0.4535(3) 0.0723(11) Uani 1 d . . .
H43 H 0.5172 -0.0879 0.4768 0.087 Uiso 1 calc R . .
C44 C 0.6735(3) -0.07593(17) 0.4890(3) 0.0656(10) Uani 1 d . . .
H44 H 0.7057 -0.1061 0.5390 0.079 Uiso 1 calc R . .
C45 C 0.7402(3) -0.04420(14) 0.4526(2) 0.0543(8) Uani 1 d . . .
C46 C 0.6888(3) -0.00082(15) 0.3756(2) 0.0529(8) Uani 1 d . . .
C47 C 0.8662(3) -0.05423(16) 0.5029(3) 0.0597(9) Uani 1 d . . .
H47A H 0.8832 -0.0982 0.4954 0.072 Uiso 1 calc R . .
H47B H 0.9017 -0.0277 0.4708 0.072 Uiso 1 calc R . .
N100 N 0.9999(4) -0.1148(2) 0.8613(3) 0.0947(12) Uani 1 d . . .
O101 O 1.0232(4) -0.09962(19) 0.9472(3) 0.1282(15) Uani 1 d . . .
O102 O 1.0003(5) -0.1699(2) 0.8364(3) 0.1487(19) Uani 1 d . . .
C251 C 0.9326(3) 0.24900(17) 0.6310(3) 0.0669(10) Uani 1 d . . .
H25A H 0.9772 0.2494 0.7027 0.080 Uiso 1 calc R . .
H25B H 0.8855 0.2864 0.6128 0.080 Uiso 1 calc R . .
C252 C 1.0063(4) 0.2486(2) 0.5776(3) 0.0808(12) Uani 1 d . . .
O253 O 1.0222(4) 0.2038(2) 0.5368(4) 0.1378(17) Uani 1 d . . .
O254 O 1.0529(3) 0.30472(16) 0.5819(3) 0.1031(11) Uani 1 d . . .
C255 C 1.1333(6) 0.3087(4) 0.5370(5) 0.146(3) Uani 1 d . . .
H25C H 1.1946 0.2795 0.5706 0.175 Uiso 1 calc R . .
H25D H 1.0971 0.2968 0.4669 0.175 Uiso 1 calc R . .
C256 C 1.1749(10) 0.3717(6) 0.5460(8) 0.228(6) Uani 1 d . . .
H25E H 1.2410 0.3719 0.5339 0.274 Uiso 1 calc R . .
H25F H 1.1927 0.3872 0.6122 0.274 Uiso 1 calc R . .
H25G H 1.1192 0.3984 0.4979 0.274 Uiso 1 calc R . .
C351 C 0.7358(3) 0.16832(17) 0.3480(3) 0.0680(10) Uani 1 d . . .
H35A H 0.6879 0.1504 0.2834 0.082 Uiso 1 calc R . .
H35B H 0.8082 0.1479 0.3701 0.082 Uiso 1 calc R . .
C352 C 0.7498(4) 0.2370(2) 0.3348(4) 0.0863(13) Uani 1 d . . .
O353 O 0.7230(7) 0.2795(2) 0.3653(5) 0.207(3) Uani 1 d . . .
O354 O 0.7996(6) 0.2443(2) 0.2768(4) 0.171(2) Uani 1 d . . .
C355 C 0.8120(10) 0.3122(4) 0.2499(9) 0.210(5) Uani 1 d . . .
H35C H 0.7430 0.3255 0.1952 0.252 Uiso 1 calc R . .
H35D H 0.8242 0.3392 0.3069 0.252 Uiso 1 calc R . .
C356 C 0.8848(10) 0.3191(5) 0.2268(11) 0.251(7) Uani 1 d . . .
H35E H 0.9023 0.3634 0.2286 0.302 Uiso 1 calc R . .
H35F H 0.8635 0.3031 0.1602 0.302 Uiso 1 calc R . .
H35G H 0.9493 0.2964 0.2723 0.302 Uiso 1 calc R . .
C451 C 0.7888(3) -0.00758(19) 0.2738(3) 0.0666(10) Uani 1 d . . .
H45A H 0.8153 -0.0476 0.3082 0.080 Uiso 1 calc R . .
H45B H 0.8522 0.0137 0.2702 0.080 Uiso 1 calc R . .
C452 C 0.7055(4) -0.0214(2) 0.1699(3) 0.0845(13) Uani 1 d . . .
O453 O 0.7530(3) -0.04413(18) 0.1172(2) 0.1031(11) Uani 1 d . . .
O454 O 0.6045(3) -0.0166(3) 0.1404(3) 0.154(2) Uani 1 d . . .
C455 C 0.6853(5) -0.0605(4) 0.0137(4) 0.127(2) Uani 1 d . . .
H45C H 0.6534 -0.1025 0.0084 0.153 Uiso 1 calc R . .
H45D H 0.6254 -0.0301 -0.0172 0.153 Uiso 1 calc R . .
C456 C 0.7618(8) -0.0586(7) -0.0323(6) 0.273(8) Uani 1 d . . .
H45E H 0.7754 -0.0152 -0.0439 0.327 Uiso 1 calc R . .
H45F H 0.7303 -0.0809 -0.0949 0.327 Uiso 1 calc R . .
H45G H 0.8309 -0.0782 0.0110 0.327 Uiso 1 calc R . .
O150 O 0.8987(2) 0.06814(10) 0.56639(16) 0.0649(7) Uani 1 d . . .
H150 H 0.8985 0.1042 0.5872 0.078 Uiso 1 calc R . .
O250 O 0.8664(2) 0.19364(10) 0.60274(17) 0.0615(7) Uani 1 d . . .
O350 O 0.69041(18) 0.15340(10) 0.41623(16) 0.0570(6) Uani 1 d . . .
O450 O 0.74968(19) 0.03005(10) 0.33178(17) 0.0597(7) Uani 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
_geom_angle_publ_flag
C12 C11 C16 117.8(3) . . ?
C12 C11 C47 122.4(3) . . ?
C16 C11 C47 119.7(3) . . ?
C11 C12 C13 120.3(3) . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 N100 119.2(4) . . ?
C12 C13 N100 119.9(4) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 C17 120.5(3) . . ?
C16 C15 C17 121.6(3) . . ?
O150 C16 C15 123.8(3) . . ?
O150 C16 C11 114.5(3) . . ?
C15 C16 C11 121.7(3) . . ?
C21 C17 C15 111.1(3) . . ?
C22 C21 C26 117.9(3) . . ?
C22 C21 C17 119.9(3) . . ?
C26 C21 C17 122.1(4) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 120.5(4) . . ?
C25 C24 C23 121.2(4) . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 C27 120.1(3) . . ?
C26 C25 C27 121.8(3) . . ?
C25 C26 C21 122.1(3) . . ?
C25 C26 O250 120.4(3) . . ?
C21 C26 O250 117.3(3) . . ?
C31 C27 C25 112.0(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 C27 120.8(3) . . ?
C36 C31 C27 120.8(3) . . ?
C33 C32 C31 120.8(4) . . ?
C34 C33 C32 119.7(4) . . ?
C33 C34 C35 122.7(4) . . ?
C34 C35 C36 116.3(3) . . ?
C34 C35 C37 121.1(3) . . ?
C36 C35 C37 122.5(3) . . ?
O350 C36 C31 117.1(3) . . ?
O350 C36 C35 120.8(3) . . ?
C31 C36 C35 121.8(3) . . ?
C35 C37 C41 112.6(3) . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C37 120.4(3) . . ?
C46 C41 C37 122.4(3) . . ?
C43 C42 C41 121.6(4) . . ?
C44 C43 C42 119.1(4) . . ?
C43 C44 C45 122.0(3) . . ?
C44 C45 C46 117.5(3) . . ?
C44 C45 C47 119.1(3) . . ?
C46 C45 C47 123.1(3) . . ?
O450 C46 C45 120.5(3) . . ?
O450 C46 C41 117.3(3) . . ?
C45 C46 C41 122.0(3) . . ?
C11 C47 C45 110.4(3) . . ?
O101 N100 O102 122.3(4) . . ?
O101 N100 C13 119.8(4) . . ?
O102 N100 C13 117.9(4) . . ?
O250 C251 C252 107.5(3) . . ?
O253 C252 O254 124.0(5) . . ?
O253 C252 C251 124.7(4) . . ?
O254 C252 C251 111.3(4) . . ?
C252 O254 C255 115.9(5) . . ?
C256 C255 O254 109.5(7) . . ?
O350 C351 C352 115.3(4) . . ?
O353 C352 O354 120.2(5) . . ?
O353 C352 C351 130.5(5) . . ?
O354 C352 C351 109.3(5) . . ?
C352 O354 C355 115.4(6) . . ?
C356 C355 O354 113.0(10) . . ?
O450 C451 C452 115.6(4) . . ?
O454 C452 O453 123.8(4) . . ?
O454 C452 C451 125.0(5) . . ?
O453 C452 C451 111.0(4) . . ?
C452 O453 C455 119.1(4) . . ?
C456 C455 O453 104.2(5) . . ?
C26 O250 C251 115.2(3) . . ?
C36 O350 C351 118.7(3) . . ?
C46 O450 C451 116.7(3) . . ?
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
C11 C12 1.383(5) . ?
C11 C16 1.415(5) . ?
C11 C47 1.493(5) . ?
C12 C13 1.385(6) . ?
C13 C14 1.368(6) . ?
C13 N100 1.457(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.396(5) . ?
C15 C17 1.516(5) . ?
C16 O150 1.343(4) . ?
C17 C21 1.513(5) . ?
C21 C22 1.390(6) . ?
C21 C26 1.396(5) . ?
C22 C23 1.382(6) . ?
C23 C24 1.378(6) . ?
C24 C25 1.366(5) . ?
C25 C26 1.394(5) . ?
C25 C27 1.522(5) . ?
C26 O250 1.401(4) . ?
C27 C31 1.518(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.399(5) . ?
C32 C33 1.376(6) . ?
C33 C34 1.369(6) . ?
C34 C35 1.389(5) . ?
C35 C36 1.406(5) . ?
C35 C37 1.515(5) . ?
C36 O350 1.383(4) . ?
C37 C41 1.523(5) . ?
C41 C42 1.387(5) . ?
C41 C46 1.398(5) . ?
C42 C43 1.381(5) . ?
C43 C44 1.370(6) . ?
C44 C45 1.380(5) . ?
C45 C46 1.391(5) . ?
C45 C47 1.524(5) . ?
C46 O450 1.386(4) . ?
N100 O101 1.213(5) . ?
N100 O102 1.218(6) . ?
C251 O250 1.412(4) . ?
C251 C252 1.485(6) . ?
C252 O253 1.184(5) . ?
C252 O254 1.323(5) . ?
O254 C255 1.470(7) . ?
C255 C256 1.422(12) . ?
C351 O350 1.405(5) . ?
C351 C352 1.482(6) . ?
C352 O353 1.124(6) . ?
C352 O354 1.288(6) . ?
O354 C355 1.511(9) . ?
C355 C356 1.156(10) . ?
C451 O450 1.413(4) . ?
C451 C452 1.490(6) . ?
C452 O454 1.220(6) . ?
C452 O453 1.278(5) . ?
O453 C455 1.449(5) . ?
C455 C456 1.433(11) . ?
