#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/42/7104201.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_7104201
loop_
_publ_author_name
'Asano, Natsuyo'
'Harada, Takunori'
'Sato, Tomohiro'
'Tajima, Nobuo'
'Kuroda, Reiko'
_publ_section_title
;
 Supramolecular chirality measured by diffuse reflectance circular
 dichroism spectroscopy.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              899
_journal_page_last               901
_journal_paper_doi               10.1039/b821686j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C22 H13 Cl O2'
_chemical_formula_weight         344.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   7.5714(3)
_cell_length_b                   7.5714(3)
_cell_length_c                   26.8898(18)
_cell_measurement_reflns_used    2983
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.69
_cell_volume                     1541.49(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9601
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0960P)²+0.7312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2983
_reflns_number_total             3138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821686j.txt
_cod_data_source_block           2cqp22b
_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_sg_symbol_H-M      P4(3)
_cod_database_code               7104201
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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
C1 C 0.2498(4) 0.9824(4) 0.82362(13) 0.0322(7) Uani 1 1 d . . .
C2 C 0.1674(5) 0.9737(4) 0.87387(13) 0.0326(7) Uani 1 1 d . . .
C3 C 0.0074(5) 1.0318(4) 0.88299(14) 0.0357(7) Uani 1 1 d . . .
H3 H -0.0395 1.0225 0.9156 0.043 Uiso 1 1 calc R . .
C4 C -0.1002(5) 1.1110(5) 0.84337(16) 0.0415(9) Uani 1 1 d . . .
C5 C -0.0210(5) 1.1224(5) 0.79232(15) 0.0401(8) Uani 1 1 d . . .
H5 H -0.0869 1.1727 0.7658 0.048 Uiso 1 1 calc R . .
C6 C 0.1407(5) 1.0623(5) 0.78428(14) 0.0384(7) Uani 1 1 d . . .
H6 H 0.1885 1.0711 0.7517 0.046 Uiso 1 1 calc R . .
O1 O 0.3951(3) 0.9261(4) 0.81567(11) 0.0445(6) Uani 1 1 d . . .
O4 O -0.2504(3) 1.1556(3) 0.85269(11) 0.0404(6) Uani 1 1 d . . .
Cl2 Cl 0.29589(11) 0.88212(11) 0.91944(4) 0.0391(2) Uani 1 1 d . . .
C11 C 0.1249(4) 1.4286(4) 0.95419(11) 0.0254(6) Uani 1 1 d . . .
H11 H 0.0713 1.4269 0.9861 0.031 Uiso 1 1 calc R . .
C12 C 0.2947(4) 1.3628(4) 0.94829(12) 0.0257(6) Uani 1 1 d . . .
H12 H 0.3558 1.3154 0.9761 0.031 Uiso 1 1 calc R . .
C13 C 0.3760(4) 1.3656(4) 0.90199(11) 0.0241(6) Uani 1 1 d . . .
H13 H 0.4925 1.3206 0.8985 0.029 Uiso 1 1 calc R . .
C14 C 0.2888(3) 1.4337(3) 0.86052(11) 0.0206(5) Uani 1 1 d . . .
C15 C 0.0231(3) 1.5711(3) 0.82424(11) 0.0201(5) Uani 1 1 d . . .
C16 C -0.1525(3) 1.6369(4) 0.82984(11) 0.0225(6) Uani 1 1 d . . .
C17 C -0.2318(4) 1.6328(4) 0.87809(12) 0.0257(6) Uani 1 1 d . . .
H17 H -0.3485 1.6765 0.8822 0.031 Uiso 1 1 calc R . .
C18 C -0.1445(4) 1.5683(4) 0.91774(13) 0.0264(6) Uani 1 1 d . . .
H18 H -0.2003 1.5692 0.9494 0.032 Uiso 1 1 calc R . .
C19 C 0.0312(3) 1.4980(3) 0.91331(11) 0.0218(6) Uani 1 1 d . . .
C20 C 0.1139(3) 1.5010(3) 0.86601(10) 0.0193(5) Uani 1 1 d . . .
C21 C 0.3692(3) 1.4395(3) 0.81207(12) 0.0225(6) Uani 1 1 d . . .
H21 H 0.4853 1.3944 0.8078 0.027 Uiso 1 1 calc R . .
C22 C 0.2833(4) 1.5079(3) 0.77256(11) 0.0235(6) Uani 1 1 d . . .
H22 H 0.3405 1.5106 0.7411 0.028 Uiso 1 1 calc R . .
C23 C 0.1062(3) 1.5770(3) 0.77704(11) 0.0208(5) Uani 1 1 d . . .
C24 C 0.0136(4) 1.6472(4) 0.73647(11) 0.0251(6) Uani 1 1 d . . .
H24 H 0.0685 1.6527 0.7047 0.030 Uiso 1 1 calc R . .
C25 C -0.1572(4) 1.7086(4) 0.74234(13) 0.0259(6) Uani 1 1 d . . .
H25 H -0.2188 1.7543 0.7144 0.031 Uiso 1 1 calc R . .
C26 C -0.2393(4) 1.7047(4) 0.78786(12) 0.0259(6) Uani 1 1 d . . .
H26 H -0.3564 1.7485 0.7910 0.031 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 C1 C6 122.2(3) . . ?
O1 C1 C2 122.0(3) . . ?
C6 C1 C2 115.8(3) . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 Cl2 121.8(3) . . ?
C1 C2 Cl2 115.4(3) . . ?
C2 C3 C4 120.9(3) . . ?
O4 C4 C3 118.9(4) . . ?
O4 C4 C5 123.2(4) . . ?
C3 C4 C5 117.7(3) . . ?
C6 C5 C4 119.9(4) . . ?
C5 C6 C1 122.9(4) . . ?
C12 C11 C19 120.7(3) . . ?
C11 C12 C13 120.5(3) . . ?
C12 C13 C14 120.8(2) . . ?
C13 C14 C20 119.3(2) . . ?
C13 C14 C21 122.3(2) . . ?
C20 C14 C21 118.4(3) . . ?
C23 C15 C20 120.3(2) . . ?
C23 C15 C16 119.8(3) . . ?
C20 C15 C16 119.9(2) . . ?
C26 C16 C15 118.6(3) . . ?
C26 C16 C17 122.7(2) . . ?
C15 C16 C17 118.7(3) . . ?
C18 C17 C16 121.3(3) . . ?
C17 C18 C19 121.5(3) . . ?
C11 C19 C20 118.9(2) . . ?
C11 C19 C18 122.6(3) . . ?
C20 C19 C18 118.5(3) . . ?
C19 C20 C15 120.1(2) . . ?
C19 C20 C14 119.8(3) . . ?
C15 C20 C14 120.1(2) . . ?
C22 C21 C14 121.4(2) . . ?
C21 C22 C23 121.4(3) . . ?
C24 C23 C15 119.1(2) . . ?
C24 C23 C22 122.5(3) . . ?
C15 C23 C22 118.4(3) . . ?
C25 C24 C23 120.4(3) . . ?
C26 C25 C24 121.2(3) . . ?
C25 C26 C16 120.8(2) . . ?
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
C1 O1 1.199(4) . ?
C1 C6 1.472(5) . ?
C1 C2 1.490(5) . ?
C2 C3 1.312(5) . ?
C2 Cl2 1.711(4) . ?
C3 C4 1.469(6) . ?
C4 O4 1.213(4) . ?
C4 C5 1.500(6) . ?
C5 C6 1.324(5) . ?
C11 C12 1.388(4) . ?
C11 C19 1.410(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.395(4) . ?
C14 C20 1.426(3) . ?
C14 C21 1.439(4) . ?
C15 C23 1.417(4) . ?
C15 C20 1.420(4) . ?
C15 C16 1.427(3) . ?
C16 C26 1.404(4) . ?
C16 C17 1.430(4) . ?
C17 C18 1.346(5) . ?
C18 C19 1.437(4) . ?
C19 C20 1.418(4) . ?
C21 C22 1.349(4) . ?
C22 C23 1.445(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.373(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653105
