#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/35/4503584.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_4503584
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
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   14.959(3)
_cell_length_b                   9.0758(16)
_cell_length_c                   22.131(4)
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.29
_cell_volume                     3004.6(10)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9523
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0582
_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)+(0.0456P)²+0.2407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1250
_reflns_number_gt                1525
_reflns_number_total             2647
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800089v-file001.cif
_cod_data_source_block           an585
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        3004.5(10)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               4503584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
O2 O 0.16121(15) 1.1017(3) 0.30761(9) 0.0576(6) Uani 1 1 d .
C7 C 0.15106(17) 0.7049(3) 0.50686(11) 0.0361(7) Uani 1 1 d .
H1 H 0.2046 0.6445 0.5008 0.043 Uiso 1 1 calc R
C4 C 0.15901(18) 0.7676(3) 0.57055(11) 0.0362(7) Uani 1 1 d .
C11 C 0.15583(19) 1.0111(3) 0.35783(12) 0.0418(7) Uani 1 1 d .
O1 O 0.17895(19) 0.9403(3) 0.74449(10) 0.0664(7) Uani 1 1 d .
C9 C 0.15684(19) 0.7665(3) 0.39689(12) 0.0470(8) Uani 1 1 d .
H4 H 0.1590 0.6655 0.3900 0.056 Uiso 1 1 calc R
C8 C 0.15135(17) 0.8177(3) 0.45582(11) 0.0364(7) Uani 1 1 d .
C10 C 0.15912(19) 0.8615(3) 0.34822(13) 0.0496(8) Uani 1 1 d .
H6 H 0.1629 0.8246 0.3091 0.059 Uiso 1 1 calc R
C13 C 0.14721(18) 0.9683(3) 0.46392(12) 0.0420(7) Uani 1 1 d .
H7 H 0.1427 1.0059 0.5029 0.050 Uiso 1 1 calc R
C2 C 0.1005(2) 0.9126(3) 0.65364(12) 0.0461(8) Uani 1 1 d .
H8 H 0.0556 0.9724 0.6693 0.055 Uiso 1 1 calc R
C12 C 0.14963(18) 1.0651(3) 0.41536(12) 0.0430(7) Uani 1 1 d .
H9 H 0.1470 1.1662 0.4219 0.052 Uiso 1 1 calc R
C14 C 0.07231(17) 0.5995(3) 0.50213(11) 0.0335(6) Uani 1 1 d .
C16 C -0.01320(19) 0.6464(3) 0.48799(12) 0.0424(7) Uani 1 1 d .
H11 H -0.0232 0.7455 0.4797 0.051 Uiso 1 1 calc R
C3 C 0.09257(19) 0.8555(3) 0.59570(11) 0.0429(7) Uani 1 1 d .
H12 H 0.0416 0.8764 0.5732 0.051 Uiso 1 1 calc R
C5 C 0.23250(19) 0.7360(3) 0.60639(12) 0.0444(7) Uani 1 1 d .
H13 H 0.2778 0.6767 0.5910 0.053 Uiso 1 1 calc R
C1 C 0.1744(2) 0.8808(3) 0.68780(12) 0.0454(8) Uani 1 1 d .
C6 C 0.2402(2) 0.7908(3) 0.66473(12) 0.0498(8) Uani 1 1 d .
H15 H 0.2898 0.7669 0.6882 0.060 Uiso 1 1 calc R
C15 C 0.08378(18) 0.4510(3) 0.51397(12) 0.0411(7) Uani 1 1 d .
H16 H 0.1405 0.4162 0.5235 0.049 Uiso 1 1 calc R
N1 N 0.5283(2) 0.0972(3) 0.69128(13) 0.0604(8) Uani 1 1 d .
O4 O 0.51838(18) 0.1650(3) 0.73778(12) 0.0870(9) Uani 1 1 d .
O3 O 0.58700(18) 0.1233(2) 0.65481(11) 0.0789(8) Uani 1 1 d .
C17 C 0.4659(3) -0.0228(4) 0.67805(16) 0.0879(13) Uani 1 1 d .
H17A H 0.4335 -0.0480 0.7140 0.132 Uiso 1 1 calc R
H17B H 0.4985 -0.1072 0.6641 0.132 Uiso 1 1 calc R
H17C H 0.4246 0.0083 0.6473 0.132 Uiso 1 1 calc R
H1A H 0.144(3) 1.190(4) 0.3188(16) 0.103(16) Uiso 1 1 d .
H2A H 0.227(3) 0.922(4) 0.7617(16) 0.098(16) 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'
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
C14 C7 C4 111.0(2) .
C14 C7 C8 111.9(2) .
C4 C7 C8 115.7(2) .
C5 C4 C3 117.2(2) .
C5 C4 C7 120.9(2) .
C3 C4 C7 121.9(2) .
C12 C11 C10 120.0(3) .
C12 C11 O2 122.6(3) .
C10 C11 O2 117.4(3) .
C10 C9 C8 121.7(3) .
C13 C8 C9 117.2(2) .
C13 C8 C7 124.7(2) .
C9 C8 C7 118.1(2) .
C11 C10 C9 119.7(3) .
C8 C13 C12 121.7(3) .
C1 C2 C3 120.0(3) .
C11 C12 C13 119.7(3) .
C15 C14 C16 117.2(2) .
C15 C14 C7 120.2(2) .
C16 C14 C7 122.5(2) .
C15 C16 C14 121.1(2) 5_566
C2 C3 C4 121.5(3) .
C4 C5 C6 121.6(3) .
O1 C1 C2 117.6(3) .
O1 C1 C6 122.6(3) .
C2 C1 C6 119.8(3) .
C1 C6 C5 119.8(3) .
C16 C15 C14 121.6(2) 5_566
O4 N1 O3 123.8(3) .
O4 N1 C17 118.0(3) .
O3 N1 C17 118.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C11 1.385(3) .
C7 C14 1.521(3) .
C7 C4 1.525(3) .
C7 C8 1.525(3) .
C4 C5 1.386(3) .
C4 C3 1.391(4) .
C11 C12 1.367(4) .
C11 C10 1.375(4) .
O1 C1 1.367(3) .
C9 C10 1.380(4) .
C9 C8 1.387(3) .
C8 C13 1.379(3) .
C13 C12 1.389(3) .
C2 C1 1.370(4) .
C2 C3 1.388(3) .
C14 C15 1.383(3) .
C14 C16 1.384(3) .
C16 C15 1.378(4) 5_566
C5 C6 1.389(3) .
C1 C6 1.377(4) .
C15 C16 1.378(4) 5_566
N1 O4 1.208(3) .
N1 O3 1.215(3) .
N1 C17 1.465(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139145270
