#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503585.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_4503585
loop_
_publ_author_name
'Thakuria, Ranjit'
'Sarma, Bipul'
'Nangia, Ashwini'
_publ_section_title
;
 Guest Control in the Self-Assembly of H-Shaped Host to Cyclopentanoid
 (5,43) Net
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1471
_journal_paper_doi               10.1021/cg800089v
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C34 H32 N2 O8'
_chemical_formula_weight         596.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2770(9)
_cell_length_b                   16.174(3)
_cell_length_c                   18.145(3)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.26
_cell_volume                     1540.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.139
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.0593
_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)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1308
_reflns_number_total             2703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800089v-file002.cif
_cod_data_source_block           an605_m
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1540.4(4)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               4503585
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.2864(4) 0.05915(13) 0.45764(12) 0.0693(7) Uani 1 1 d .
H1 H 0.1461 0.0473 0.4366 0.104 Uiso 1 1 calc R
C7 C 0.5950(5) 0.38255(17) 0.38267(14) 0.0443(7) Uani 1 1 d .
H7 H 0.7803 0.3802 0.3819 0.053 Uiso 1 1 calc R
O2 O 0.1715(5) 0.49152(15) 0.09816(13) 0.0742(8) Uani 1 1 d .
C4 C 0.5094(5) 0.29530(17) 0.39838(14) 0.0434(8) Uani 1 1 d .
C14 C 0.5451(6) 0.44242(17) 0.44475(15) 0.0429(7) Uani 1 1 d .
C6 C 0.2119(7) 0.1820(2) 0.38314(17) 0.0566(9) Uani 1 1 d .
C1 C 0.3552(6) 0.13699(18) 0.43617(16) 0.0517(8) Uani 1 1 d .
C5 C 0.2890(6) 0.26015(18) 0.36445(16) 0.0521(8) Uani 1 1 d .
H3 H 0.1901 0.2898 0.3282 0.062 Uiso 1 1 calc R
C15 C 0.3486(6) 0.43135(18) 0.48875(16) 0.0519(8) Uani 1 1 d .
H15 H 0.2450 0.3849 0.4819 0.062 Uiso 1 1 calc R
C11 C 0.2837(6) 0.46612(19) 0.16633(16) 0.0531(8) Uani 1 1 d .
C8 C 0.4866(5) 0.41479(16) 0.30683(16) 0.0437(7) Uani 1 1 d .
C9 C 0.2758(6) 0.46544(19) 0.29702(16) 0.0550(9) Uani 1 1 d .
H9 H 0.1999 0.4827 0.3384 0.066 Uiso 1 1 calc R
C13 C 0.5948(6) 0.39174(19) 0.24399(17) 0.0601(9) Uani 1 1 d .
H13 H 0.7384 0.3580 0.2486 0.072 Uiso 1 1 calc R
C10 C 0.1739(6) 0.49132(19) 0.22786(17) 0.0597(9) Uani 1 1 d .
H10 H 0.0317 0.5256 0.2229 0.072 Uiso 1 1 calc R
C12 C 0.4956(6) 0.4174(2) 0.17457(16) 0.0655(10) Uani 1 1 d .
H12 H 0.5735 0.4014 0.1331 0.079 Uiso 1 1 calc R
C16 C 0.6959(5) 0.51195(19) 0.45753(14) 0.0496(8) Uani 1 1 d .
H16 H 0.8305 0.5206 0.4291 0.060 Uiso 1 1 calc R
C3 C 0.6521(6) 0.24819(19) 0.45136(15) 0.0547(9) Uani 1 1 d .
H5 H 0.8025 0.2700 0.4748 0.066 Uiso 1 1 calc R
C2 C 0.5775(6) 0.1701(2) 0.47018(16) 0.0579(9) Uani 1 1 d .
H6 H 0.6771 0.1398 0.5058 0.069 Uiso 1 1 calc R
N1 N 0.1339(10) 0.2047(5) 0.1546(4) 0.1173(15) Uani 1 1 d .
C17 C 0.4023(9) 0.1856(3) 0.1699(3) 0.144(2) Uani 1 1 d .
H17A H 0.4860 0.1946 0.1260 0.216 Uiso 1 1 calc R
H17B H 0.4220 0.1289 0.1848 0.216 Uiso 1 1 calc R
H17C H 0.4767 0.2208 0.2089 0.216 Uiso 1 1 calc R
O3 O 0.0005(18) 0.1730(11) 0.1917(7) 0.209(6) Uani 0.66 1 d P
O4A O 0.025(3) 0.2623(14) 0.1686(17) 0.197(12) Uani 0.36 1 d P
O3A O -0.026(3) 0.1531(11) 0.1267(11) 0.160(6) Uani 0.34 1 d P
O4 O 0.090(2) 0.2542(9) 0.1050(5) 0.194(5) Uani 0.64 1 d P
H2A H 0.229(8) 0.466(3) 0.060(2) 0.140(19) Uiso 1 1 d .
H1A H 0.051(5) 0.1587(17) 0.3623(14) 0.059(9) Uiso 1 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'
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'
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
C4 C7 C8 113.3(2) .
C4 C7 C14 111.9(2) .
C8 C7 C14 111.8(2) .
C5 C4 C3 117.1(3) .
C5 C4 C7 123.5(3) .
C3 C4 C7 119.4(3) .
C16 C14 C15 117.4(3) .
C16 C14 C7 119.9(3) .
C15 C14 C7 122.6(3) .
C1 C6 C5 120.2(3) .
C6 C1 C2 119.4(3) .
C6 C1 O1 122.8(3) .
C2 C1 O1 117.8(3) .
C6 C5 C4 121.6(3) .
C16 C15 C14 121.0(3) 3_666
C12 C11 C10 119.5(3) .
C12 C11 O2 122.9(3) .
C10 C11 O2 117.6(3) .
C9 C8 C13 116.9(3) .
C9 C8 C7 122.8(3) .
C13 C8 C7 120.3(3) .
C8 C9 C10 122.1(3) .
C12 C13 C8 121.6(3) .
C11 C10 C9 119.5(3) .
C11 C12 C13 120.3(3) .
C15 C16 C14 121.6(3) 3_666
C2 C3 C4 121.8(3) .
C3 C2 C1 119.9(3) .
O4A N1 O3 83.2(14) .
O4A N1 O4 63.9(15) .
O3 N1 O4 130.6(10) .
O4A N1 O3A 107.6(11) .
O3 N1 O3A 60.7(9) .
O4 N1 O3A 94.1(12) .
O4A N1 C17 129.5(9) .
O3 N1 C17 116.1(9) .
O4 N1 C17 113.2(9) .
O3A N1 C17 122.6(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.378(3) .
C7 C4 1.518(4) .
C7 C8 1.526(4) .
C7 C14 1.529(4) .
O2 C11 1.378(3) .
C4 C5 1.381(4) .
C4 C3 1.386(4) .
C14 C16 1.383(4) .
C14 C15 1.384(4) .
C6 C1 1.370(4) .
C6 C5 1.381(4) .
C1 C2 1.376(4) .
C15 C16 1.376(4) 3_666
C11 C12 1.363(4) .
C11 C10 1.372(4) .
C8 C9 1.378(4) .
C8 C13 1.378(4) .
C9 C10 1.378(4) .
C13 C12 1.377(4) .
C16 C15 1.376(4) 3_666
C3 C2 1.376(4) .
N1 O4A 1.137(15) .
N1 O3 1.145(8) .
N1 O4 1.209(11) .
N1 O3A 1.256(14) .
N1 C17 1.448(6) .
