#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:27:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180263 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/49/7114972.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_7114972
loop_
_publ_author_name
'Papaefstathiou, Giannis S.'
'Kipp, Alex J.'
'MacGillivray, Leonard R.'
_publ_section_title
;
 Exploiting modularity in template-controlled synthesis: a new linear
 template to direct reactivity within discrete hydrogen-bonded molecular
 assemblies in the solid state
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2462
_journal_paper_doi               10.1039/b106584j
_journal_year                    2001
_chemical_formula_sum            'C48 H36 N4 O4'
_chemical_formula_weight         796.83
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.45(3)
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                109.73(3)
_cell_formula_units_Z            1
_cell_length_a                   8.377(2)
_cell_length_b                   11.294(2)
_cell_length_c                   11.685(2)
_cell_measurement_temperature    173(2)
_cell_volume                     965.1(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0157
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4954
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0494
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+0.9485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1296
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          2182
_reflns_number_total             2509
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b106584j.txt
_cod_data_source_block           mcg129
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+0.9485P] 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^)+(0.0593P)^2^+0.9485P] 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        965.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114972
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.4092(2) 0.1479(2) 0.8473(2) 0.0343(5) Uani 1 d .
H1 H 0.4668(28) 0.1704(6) 0.8000(14) 0.041 Uiso 1 calc R
O2 O 0.2991(2) -0.0494(2) 0.7123(2) 0.0354(5) Uani 1 d .
O3 O 0.0083(3) 0.0396(2) 0.6578(2) 0.0367(5) Uani 1 d .
H3 H 0.0375(36) 0.0722(2) 0.6029(11) 0.044 Uiso 1 calc R
O4 O -0.0873(3) -0.1494(2) 0.5121(2) 0.0422(5) Uani 1 d .
N1 N 0.5964(3) 0.2406(2) 0.7118(2) 0.0340(6) Uani 1 d .
N2 N 0.6952(3) 0.4766(3) 0.0505(2) 0.0432(6) Uani 1 d .
C1 C 0.2039(3) -0.0287(2) 0.8856(2) 0.0260(6) Uani 1 d .
C2 C 0.0212(3) -0.1224(2) 0.8365(2) 0.0288(6) Uani 1 d .
C3 C -0.0964(3) -0.1571(2) 0.7118(2) 0.0308(6) Uani 1 d .
C4 C -0.2686(4) -0.2512(3) 0.6729(3) 0.0434(7) Uani 1 d .
H4 H -0.3427(4) -0.2748(3) 0.5890(3) 0.052 Uiso 1 calc R
C5 C -0.3371(4) -0.3132(3) 0.7544(3) 0.0524(8) Uani 1 d .
H5 H -0.4571(4) -0.3777(3) 0.7261(3) 0.063 Uiso 1 calc R
C6 C -0.2313(4) -0.2806(3) 0.8740(3) 0.0496(8) Uani 1 d .
H6 H -0.2788(4) -0.3227(3) 0.9289(3) 0.060 Uiso 1 calc R
C7 C -0.0516(4) -0.1852(3) 0.9192(3) 0.0364(7) Uani 1 d .
C8 C 0.0542(4) -0.1495(3) 1.0447(3) 0.0418(7) Uani 1 d .
H8 H 0.0062(4) -0.1931(3) 1.0986(3) 0.050 Uiso 1 calc R
C9 C 0.2235(4) -0.0537(3) 1.0901(3) 0.0395(7) Uani 1 d .
H9 H 0.2911(4) -0.0280(3) 1.1756(3) 0.047 Uiso 1 calc R
C10 C 0.2979(4) 0.0067(3) 1.0097(2) 0.0325(6) Uani 1 d .
H10 H 0.4162(4) 0.0739(3) 1.0419(2) 0.039 Uiso 1 calc R
C11 C 0.3065(3) 0.0227(2) 0.8050(2) 0.0273(6) Uani 1 d .
C12 C -0.0532(3) -0.0881(2) 0.6192(2) 0.0317(6) Uani 1 d .
C13 C 0.6175(4) 0.1652(3) 0.6215(2) 0.0419(7) Uani 1 d .
H13 H 0.5619(4) 0.0729(3) 0.6062(2) 0.050 Uiso 1 calc R
C14 C 0.7152(4) 0.2132(3) 0.5493(2) 0.0415(7) Uani 1 d .
H14 H 0.7277(4) 0.1547(3) 0.4872(2) 0.050 Uiso 1 calc R
C15 C 0.7949(3) 0.3465(3) 0.5672(2) 0.0357(7) Uani 1 d .
C16 C 0.7708(4) 0.4255(3) 0.6607(3) 0.0404(7) Uani 1 d .
H16 H 0.8213(4) 0.5179(3) 0.6758(3) 0.048 Uiso 1 calc R
C17 C 0.6735(4) 0.3697(3) 0.7317(3) 0.0383(7) Uani 1 d .
H17 H 0.6615(4) 0.4254(3) 0.7964(3) 0.046 Uiso 1 calc R
C18 C 0.9081(4) 0.3982(3) 0.4907(3) 0.0370(7) Uiso 1 d .
H18 H 0.8924(4) 0.3249(3) 0.4220(3) 0.044 Uiso 1 calc R
C19 C 0.8839(4) 0.5116(3) 0.4403(2) 0.0375(7) Uiso 1 d .
H19 H 0.8099(4) 0.5462(3) 0.4795(2) 0.045 Uiso 1 calc R
C20 C 0.8132(3) 0.4895(3) 0.3024(2) 0.0344(7) Uani 1 d .
C21 C 0.7672(4) 0.5857(3) 0.2614(2) 0.0361(7) Uani 1 d .
H21 H 0.7759(4) 0.6595(3) 0.3191(2) 0.043 Uiso 1 calc R
C22 C 0.7092(4) 0.5746(3) 0.1380(3) 0.0390(7) Uani 1 d .
H22 H 0.6765(4) 0.6415(3) 0.1131(3) 0.047 Uiso 1 calc R
C23 C 0.7948(4) 0.3845(3) 0.2129(3) 0.0428(7) Uani 1 d .
H23 H 0.8208(4) 0.3142(3) 0.2354(3) 0.051 Uiso 1 calc R
C24 C 0.7376(4) 0.3830(3) 0.0893(3) 0.0459(8) Uani 1 d .
H24 H 0.7282(4) 0.3109(3) 0.0292(3) 0.055 Uiso 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'
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_3
C13 N1 C17 117.6(2) .
C22 N2 C24 115.7(2) .
C10 C1 C2 120.2(2) .
C10 C1 C11 117.2(2) .
C2 C1 C11 122.3(2) .
C1 C2 C7 117.4(2) .
C1 C2 C3 125.3(2) .
C7 C2 C3 117.2(2) .
C4 C3 C2 120.8(2) .
C4 C3 C12 114.5(2) .
C2 C3 C12 124.4(2) .
C3 C4 C5 121.3(3) .
C6 C5 C4 119.5(3) .
C5 C6 C7 121.7(3) .
C8 C7 C6 120.8(3) .
C8 C7 C2 119.8(2) .
C6 C7 C2 119.3(3) .
C9 C8 C7 121.3(2) .
C8 C9 C10 119.5(3) .
C1 C10 C9 121.6(3) .
O2 C11 O1 124.7(2) .
O2 C11 C1 121.4(2) .
O1 C11 C1 113.8(2) .
O4 C12 O3 124.0(2) .
O4 C12 C3 121.1(2) .
O3 C12 C3 114.7(2) .
N1 C13 C14 123.8(3) .
C13 C14 C15 119.7(3) .
C14 C15 C16 116.5(2) .
C14 C15 C18 119.2(2) .
C16 C15 C18 124.2(2) .
C17 C16 C15 120.4(3) .
N1 C17 C16 121.9(3) .
C15 C18 C19 116.9(2) .
C15 C18 C19 118.3(2) 2_766
C19 C18 C19 89.3(2) 2_766
C20 C19 C18 118.9(2) .
C20 C19 C18 116.6(2) 2_766
C18 C19 C18 90.7(2) 2_766
C23 C20 C21 116.7(2) .
C23 C20 C19 126.4(3) .
C21 C20 C19 116.9(2) .
C22 C21 C20 120.0(3) .
N2 C22 C21 124.5(3) .
C20 C23 C24 119.1(3) .
N2 C24 C23 123.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.308(3) .
O2 C11 1.218(3) .
O3 C12 1.308(3) .
O4 C12 1.233(3) .
N1 C13 1.331(3) .
N1 C17 1.332(3) .
N2 C22 1.328(4) .
N2 C24 1.333(4) .
C1 C10 1.373(4) .
C1 C2 1.429(4) .
C1 C11 1.492(3) .
C2 C7 1.431(4) .
C2 C3 1.432(4) .
C3 C4 1.371(4) .
C3 C12 1.483(4) .
C4 C5 1.400(4) .
C5 C6 1.356(5) .
C6 C7 1.417(4) .
C7 C8 1.409(4) .
C8 C9 1.359(4) .
C9 C10 1.402(4) .
C13 C14 1.374(4) .
C14 C15 1.379(4) .
C15 C16 1.395(4) .
C15 C18 1.510(4) .
C16 C17 1.388(4) .
C18 C19 1.545(4) .
C18 C19 1.588(4) 2_766
C19 C20 1.510(4) .
C19 C18 1.588(4) 2_766
C20 C23 1.381(4) .
C20 C21 1.384(4) .
C21 C22 1.365(4) .
C23 C24 1.393(4) .
