#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007848.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_7007848
loop_
_publ_author_name
'Fitchett, Christopher M.'
'Steel, Peter J.'
_publ_section_title
;
 Chiral heterocyclic ligands. XIV. Control of directionality in silver
 coordination polymers through ligand design.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4886
_journal_page_last               4888
_journal_paper_doi               10.1039/b611622c
_journal_year                    2006
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H28 N2'
_chemical_formula_sum            'C20 H28 N2'
_chemical_formula_weight         296.44
_chemical_name_common            Cmpd2
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 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            4
_cell_length_a                   10.7884(14)
_cell_length_b                   10.7884(14)
_cell_length_c                   14.867(4)
_cell_measurement_temperature    168(2)
_cell_volume                     1730.4(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      168(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω 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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21642
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.51
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0379
_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)+(0.0673P)²+0.3359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                1705
_reflns_number_total             1764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611622c.txt
_cod_data_source_block           3cf1j
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        1730.3(5)
_cod_database_code               7007848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
N1 N -0.07263(10) -0.07263(10) 0.0000 0.0237(3) Uani 1 2 d S . .
C2 C 0.04901(12) -0.09554(12) 0.00900(8) 0.0224(3) Uani 1 1 d . . .
C3 C 0.14090(12) -0.00321(13) 0.00936(8) 0.0233(3) Uani 1 1 d . . .
N4 N 0.11791(10) 0.11791(10) 0.0000 0.0262(4) Uani 1 2 d S . .
C5 C 0.26318(12) -0.06800(13) 0.02519(9) 0.0271(3) Uani 1 1 d . . .
H5A H 0.3389 -0.0209 0.0070 0.033 Uiso 1 1 calc R . .
C6 C 0.25820(14) -0.11020(14) 0.12515(10) 0.0327(3) Uani 1 1 d . . .
H6A H 0.3390 -0.1443 0.1448 0.039 Uiso 1 1 calc R . .
H6B H 0.2349 -0.0406 0.1652 0.039 Uiso 1 1 calc R . .
C7 C 0.15643(12) -0.21208(14) 0.12449(9) 0.0308(3) Uani 1 1 d . . .
H7A H 0.0865 -0.1889 0.1642 0.037 Uiso 1 1 calc R . .
H7B H 0.1905 -0.2926 0.1447 0.037 Uiso 1 1 calc R . .
C8 C 0.11394(13) -0.21892(12) 0.02429(9) 0.0256(3) Uani 1 1 d . . .
C9 C 0.23975(12) -0.19149(13) -0.02605(9) 0.0274(3) Uani 1 1 d . . .
C10 C 0.34156(14) -0.28898(14) -0.01037(11) 0.0375(4) Uani 1 1 d . . .
H10A H 0.4163 -0.2654 -0.0437 0.056 Uiso 1 1 calc R . .
H10B H 0.3125 -0.3700 -0.0314 0.056 Uiso 1 1 calc R . .
H10D H 0.3607 -0.2936 0.0540 0.056 Uiso 1 1 calc R . .
C11 C 0.22356(16) -0.17319(16) -0.12797(10) 0.0401(4) Uani 1 1 d . . .
H11A H 0.3044 -0.1565 -0.1555 0.060 Uiso 1 1 calc R . .
H11D H 0.1680 -0.1030 -0.1390 0.060 Uiso 1 1 calc R . .
H11B H 0.1880 -0.2484 -0.1544 0.060 Uiso 1 1 calc R . .
C12 C 0.04320(15) -0.33509(13) -0.00121(12) 0.0388(4) Uani 1 1 d . . .
H12D H -0.0326 -0.3406 0.0349 0.058 Uiso 1 1 calc R . .
H12A H 0.0951 -0.4080 0.0101 0.058 Uiso 1 1 calc R . .
H12B H 0.0213 -0.3317 -0.0651 0.058 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'
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
C2 N1 C2 111.72(15) . 7 ?
N1 C2 C3 124.03(12) . . ?
N1 C2 C8 128.78(12) . . ?
C3 C2 C8 107.14(11) . . ?
N4 C3 C2 124.15(13) . . ?
N4 C3 C5 129.05(12) . . ?
C2 C3 C5 106.77(12) . . ?
C3 N4 C3 111.92(16) 7 . ?
C3 C5 C6 104.72(11) . . ?
C3 C5 C9 100.26(10) . . ?
C6 C5 C9 102.22(11) . . ?
C7 C6 C5 103.03(11) . . ?
C6 C7 C8 104.31(11) . . ?
C12 C8 C2 117.01(11) . . ?
C12 C8 C7 115.21(12) . . ?
C2 C8 C7 103.69(10) . . ?
C12 C8 C9 118.01(12) . . ?
C2 C8 C9 99.27(10) . . ?
C7 C8 C9 101.03(10) . . ?
C11 C9 C10 108.55(11) . . ?
C11 C9 C5 113.02(12) . . ?
C10 C9 C5 113.29(11) . . ?
C11 C9 C8 113.18(12) . . ?
C10 C9 C8 114.45(11) . . ?
C5 C9 C8 93.90(10) . . ?
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
N1 C2 1.3420(15) . ?
N1 C2 1.3420(15) 7 ?
C2 C3 1.4054(17) . ?
C2 C8 1.5213(17) . ?
C3 N4 1.3372(16) . ?
C3 C5 1.5114(17) . ?
N4 C3 1.3372(16) 7 ?
C5 C6 1.555(2) . ?
C5 C9 1.5553(19) . ?
C6 C7 1.554(2) . ?
C7 C8 1.5603(18) . ?
C8 C12 1.5156(19) . ?
C8 C9 1.5780(19) . ?
C9 C11 1.5379(19) . ?
C9 C10 1.5385(18) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C2 C3 0.28(8) 7 . . . ?
C2 N1 C2 C8 177.45(14) 7 . . . ?
N1 C2 C3 N4 -0.62(18) . . . . ?
C8 C2 C3 N4 -178.31(10) . . . . ?
N1 C2 C3 C5 177.47(10) . . . . ?
C8 C2 C3 C5 -0.22(13) . . . . ?
C2 C3 N4 C3 0.29(8) . . . 7 ?
C5 C3 N4 C3 -177.35(15) . . . 7 ?
N4 C3 C5 C6 106.95(13) . . . . ?
C2 C3 C5 C6 -71.01(13) . . . . ?
N4 C3 C5 C9 -147.38(12) . . . . ?
C2 C3 C5 C9 34.66(13) . . . . ?
C3 C5 C6 C7 68.34(13) . . . . ?
C9 C5 C6 C7 -35.86(13) . . . . ?
C5 C6 C7 C8 0.42(14) . . . . ?
N1 C2 C8 C12 20.72(19) . . . . ?
C3 C2 C8 C12 -161.74(13) . . . . ?
N1 C2 C8 C7 -107.32(13) . . . . ?
C3 C2 C8 C7 70.22(12) . . . . ?
N1 C2 C8 C9 148.84(11) . . . . ?
C3 C2 C8 C9 -33.62(12) . . . . ?
C6 C7 C8 C12 162.75(12) . . . . ?
C6 C7 C8 C2 -68.10(13) . . . . ?
C6 C7 C8 C9 34.39(13) . . . . ?
C3 C5 C9 C11 65.08(14) . . . . ?
C6 C5 C9 C11 172.74(12) . . . . ?
C3 C5 C9 C10 -170.91(11) . . . . ?
C6 C5 C9 C10 -63.25(14) . . . . ?
C3 C5 C9 C8 -52.16(11) . . . . ?
C6 C5 C9 C8 55.50(11) . . . . ?
C12 C8 C9 C11 61.89(16) . . . . ?
C2 C8 C9 C11 -65.56(13) . . . . ?
C7 C8 C9 C11 -171.59(12) . . . . ?
C12 C8 C9 C10 -63.21(16) . . . . ?
C2 C8 C9 C10 169.34(11) . . . . ?
C7 C8 C9 C10 63.32(14) . . . . ?
C12 C8 C9 C5 178.99(12) . . . . ?
C2 C8 C9 C5 51.54(10) . . . . ?
C7 C8 C9 C5 -54.48(11) . . . . ?
