#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/05/7010571.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_7010571
loop_
_publ_author_name
'Beer, Paul D.'
'Bernhardt, Paul V.'
_publ_section_title
;
 A ferrocene functionalised macrocyclic receptor for cations and anions
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1428
_journal_paper_doi               10.1039/b100439p
_journal_year                    2001
_chemical_formula_sum            'C34 H50 Fe2 N6'
_chemical_formula_weight         654.50
_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     PAtterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.07(3)
_cell_angle_beta                 100.90(4)
_cell_angle_gamma                99.74(3)
_cell_formula_units_Z            1
_cell_length_a                   7.679(4)
_cell_length_b                   10.914(4)
_cell_length_c                   11.027(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     789.0(7)
_computing_cell_refinement       'SET4 in CAD4'
_computing_data_collection       CAD4
_computing_data_reduction        XCAD4
_computing_molecular_graphics    PLATON
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       'ω-2θ 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2988
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        'less than 5%'
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8106
_exptl_absorpt_correction_T_min  0.5986
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0526
_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)+(0.1061P)²+0.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                2428
_reflns_number_total             2762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100439p.txt
_cod_data_source_block           pb65073
_cod_original_cell_volume        789.0(6)
_cod_database_code               7010571
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.49990(5) 0.28077(4) 0.07162(4) 0.0303(2) Uani 1 1 d . . .
C1A C 0.2491(4) 0.2804(3) 0.1125(3) 0.0331(7) Uani 1 1 d . . .
C2A C 0.3104(4) 0.3933(3) 0.0841(4) 0.0381(7) Uani 1 1 d . . .
H2AA H 0.3326 0.4886 0.1446 0.046 Uiso 1 1 calc R . .
C3A C 0.3320(5) 0.3361(4) -0.0515(4) 0.0432(8) Uani 1 1 d . . .
H3AA H 0.3704 0.3868 -0.0960 0.052 Uiso 1 1 calc R . .
C4A C 0.2847(5) 0.1876(4) -0.1079(4) 0.0430(8) Uani 1 1 d . . .
H4AA H 0.2869 0.1236 -0.1959 0.052 Uiso 1 1 calc R . .
C5A C 0.2337(4) 0.1541(3) -0.0065(4) 0.0386(7) Uani 1 1 d . . .
H5AA H 0.1963 0.0638 -0.0167 0.046 Uiso 1 1 calc R . .
C1B C 0.7633(5) 0.3389(4) 0.0619(4) 0.0426(8) Uani 1 1 d . . .
H1BB H 0.7981 0.3765 0.0057 0.051 Uiso 1 1 calc R . .
C2B C 0.7093(5) 0.1934(4) 0.0238(4) 0.0458(8) Uani 1 1 d . . .
H2BB H 0.7025 0.1191 -0.0614 0.055 Uiso 1 1 calc R . .
C3B C 0.6676(5) 0.1820(4) 0.1391(4) 0.0433(8) Uani 1 1 d . . .
H3BB H 0.6279 0.0986 0.1429 0.052 Uiso 1 1 calc R . .
C4B C 0.6968(4) 0.3196(4) 0.2474(4) 0.0395(7) Uani 1 1 d . . .
H4BB H 0.6805 0.3427 0.3351 0.047 Uiso 1 1 calc R . .
C5B C 0.7553(4) 0.4163(4) 0.1990(4) 0.0390(7) Uani 1 1 d . . .
H5BB H 0.7834 0.5139 0.2492 0.047 Uiso 1 1 calc R . .
N1 N 0.0520(3) 0.2148(3) 0.5677(3) 0.0344(6) Uani 1 1 d . . .
H1N H 0.0699 0.1346 0.5656 0.041 Uiso 1 1 d R . .
N2 N 0.1291(3) -0.0580(3) 0.3183(3) 0.0343(6) Uani 1 1 d . . .
H2N H 0.0993 -0.0587 0.2350 0.041 Uiso 1 1 d R . .
N3 N 0.2507(4) 0.1823(3) 0.2746(3) 0.0341(6) Uani 1 1 d . . .
H3N H 0.3612 0.1745 0.2612 0.041 Uiso 1 1 d R . .
C1 C 0.1283(4) -0.2239(3) 0.4143(4) 0.0368(7) Uani 1 1 d . . .
H1C H 0.1399 -0.3171 0.3945 0.044 Uiso 1 1 calc R . .
H1D H 0.2236 -0.1557 0.5000 0.044 Uiso 1 1 calc R . .
C2 C 0.0704(4) 0.2164(3) 0.4395(3) 0.0339(7) Uani 1 1 d . . .
H2C H 0.0567 0.3048 0.4438 0.041 Uiso 1 1 calc R . .
H2D H -0.0282 0.1408 0.3608 0.041 Uiso 1 1 calc R . .
C3 C 0.2567(4) 0.1992(3) 0.4150(3) 0.0316(6) Uani 1 1 d . . .
C4 C 0.2871(4) 0.0621(3) 0.4113(3) 0.0343(7) Uani 1 1 d . . .
H4A H 0.3952 0.0459 0.3805 0.041 Uiso 1 1 calc R . .
H4B H 0.3103 0.0720 0.5050 0.041 Uiso 1 1 calc R . .
C5 C 0.1535(5) -0.1951(3) 0.2947(4) 0.0383(7) Uani 1 1 d . . .
H5A H 0.2763 -0.1978 0.2857 0.046 Uiso 1 1 calc R . .
H5B H 0.0644 -0.2681 0.2078 0.046 Uiso 1 1 calc R . .
C6 C 0.4151(4) 0.3228(3) 0.5320(4) 0.0403(7) Uani 1 1 d . . .
H6A H 0.3973 0.4096 0.5370 0.060 Uiso 1 1 calc R . .
H6B H 0.5303 0.3129 0.5128 0.060 Uiso 1 1 calc R . .
H6C H 0.4173 0.3235 0.6197 0.060 Uiso 1 1 calc R . .
C7 C 0.2074(4) 0.2944(3) 0.2443(4) 0.0370(7) Uani 1 1 d . . .
H7A H 0.2797 0.3855 0.3217 0.044 Uiso 1 1 calc R . .
H7B H 0.0777 0.2890 0.2344 0.044 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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
C3B Fe1 C3A 163.23(15) . . ?
C3B Fe1 C4A 126.09(15) . . ?
C3A Fe1 C4A 40.57(14) . . ?
C3B Fe1 C2A 155.02(15) . . ?
C3A Fe1 C2A 40.40(14) . . ?
C4A Fe1 C2A 68.01(15) . . ?
C3B Fe1 C2B 40.62(15) . . ?
C3A Fe1 C2B 125.64(16) . . ?
C4A Fe1 C2B 107.02(15) . . ?
C2A Fe1 C2B 163.36(14) . . ?
C3B Fe1 C5A 108.31(14) . . ?
C3A Fe1 C5A 67.99(14) . . ?
C4A Fe1 C5A 40.46(14) . . ?
C2A Fe1 C5A 67.76(14) . . ?
C2B Fe1 C5A 119.53(15) . . ?
C3B Fe1 C4B 40.43(14) . . ?
C3A Fe1 C4B 154.58(15) . . ?
C4A Fe1 C4B 164.08(14) . . ?
C2A Fe1 C4B 121.05(14) . . ?
C2B Fe1 C4B 67.98(15) . . ?
C5A Fe1 C4B 127.56(14) . . ?
C3B Fe1 C1B 68.06(15) . . ?
C3A Fe1 C1B 107.55(15) . . ?
C4A Fe1 C1B 119.12(15) . . ?
C2A Fe1 C1B 126.68(14) . . ?
C2B Fe1 C1B 40.52(14) . . ?
C5A Fe1 C1B 153.68(15) . . ?
C4B Fe1 C1B 67.64(15) . . ?
C3B Fe1 C5B 68.04(14) . . ?
C3A Fe1 C5B 119.77(14) . . ?
C4A Fe1 C5B 153.46(15) . . ?
C2A Fe1 C5B 109.00(14) . . ?
C2B Fe1 C5B 67.89(15) . . ?
C5A Fe1 C5B 165.02(14) . . ?
C4B Fe1 C5B 40.39(14) . . ?
C1B Fe1 C5B 40.01(14) . . ?
C3B Fe1 C1A 120.33(13) . . ?
C3A Fe1 C1A 68.19(13) . . ?
C4A Fe1 C1A 68.07(14) . . ?
C2A Fe1 C1A 40.57(12) . . ?
C2B Fe1 C1A 154.07(14) . . ?
C5A Fe1 C1A 40.18(13) . . ?
C4B Fe1 C1A 109.38(13) . . ?
C1B Fe1 C1A 164.48(14) . . ?
C5B Fe1 C1A 127.93(14) . . ?
C5A C1A C2A 107.3(3) . . ?
C5A C1A C7 126.8(3) . . ?
C2A C1A C7 126.0(3) . . ?
C5A C1A Fe1 69.55(19) . . ?
C2A C1A Fe1 69.16(18) . . ?
C7 C1A Fe1 126.9(2) . . ?
C3A C2A C1A 108.4(3) . . ?
C3A C2A Fe1 69.66(19) . . ?
C1A C2A Fe1 70.26(17) . . ?
C2A C3A C4A 107.9(3) . . ?
C2A C3A Fe1 69.93(18) . . ?
C4A C3A Fe1 69.77(19) . . ?
C5A C4A C3A 107.8(3) . . ?
C5A C4A Fe1 70.04(19) . . ?
C3A C4A Fe1 69.66(19) . . ?
C1A C5A C4A 108.6(3) . . ?
C1A C5A Fe1 70.28(18) . . ?
C4A C5A Fe1 69.50(19) . . ?
C5B C1B C2B 108.4(3) . . ?
C5B C1B Fe1 70.1(2) . . ?
C2B C1B Fe1 69.5(2) . . ?
C3B C2B C1B 107.6(3) . . ?
C3B C2B Fe1 69.46(19) . . ?
C1B C2B Fe1 69.97(19) . . ?
C4B C3B C2B 107.9(3) . . ?
C4B C3B Fe1 70.16(19) . . ?
C2B C3B Fe1 69.9(2) . . ?
C3B C4B C5B 108.1(3) . . ?
C3B C4B Fe1 69.41(19) . . ?
C5B C4B Fe1 70.01(19) . . ?
C1B C5B C4B 108.0(3) . . ?
C1B C5B Fe1 69.9(2) . . ?
C4B C5B Fe1 69.60(19) . . ?
C1 N1 C2 112.0(2) 2_556 . ?
C4 N2 C5 115.8(2) . . ?
C7 N3 C3 117.1(2) . . ?
N1 C1 C5 110.0(3) 2_556 . ?
N1 C2 C3 112.7(2) . . ?
N3 C3 C6 113.6(3) . . ?
N3 C3 C2 108.1(2) . . ?
C6 C3 C2 110.5(3) . . ?
N3 C3 C4 105.2(2) . . ?
C6 C3 C4 108.3(3) . . ?
C2 C3 C4 111.0(2) . . ?
N2 C4 C3 111.8(2) . . ?
N2 C5 C1 111.1(3) . . ?
N3 C7 C1A 110.7(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
Fe1 C3B 2.040(3) . ?
Fe1 C3A 2.041(3) . ?
Fe1 C4A 2.043(4) . ?
Fe1 C2A 2.045(3) . ?
Fe1 C2B 2.046(3) . ?
Fe1 C5A 2.050(3) . ?
Fe1 C4B 2.050(3) . ?
Fe1 C1B 2.052(3) . ?
Fe1 C5B 2.055(4) . ?
Fe1 C1A 2.059(3) . ?
C1A C5A 1.411(5) . ?
C1A C2A 1.423(4) . ?
C1A C7 1.497(5) . ?
C2A C3A 1.411(5) . ?
C3A C4A 1.416(5) . ?
C4A C5A 1.415(5) . ?
C1B C5B 1.405(5) . ?
C1B C2B 1.419(5) . ?
C2B C3B 1.418(5) . ?
C3B C4B 1.413(5) . ?
C4B C5B 1.417(5) . ?
N1 C1 1.449(4) 2_556 ?
N1 C2 1.454(4) . ?
N2 C4 1.447(4) . ?
N2 C5 1.458(4) . ?
N3 C7 1.469(4) . ?
N3 C3 1.470(4) . ?
C1 N1 1.449(4) 2_556 ?
C1 C5 1.518(5) . ?
C2 C3 1.533(4) . ?
C3 C6 1.530(4) . ?
C3 C4 1.538(4) . ?
