#------------------------------------------------------------------------------
#$Date: 2022-04-22 18:48:29 +0200 (vie 22 de abr de 2022) $
#$Revision: 274643 $
#$URL: svn://www.crystallography.net/cod/cif/1/20/00/1200021.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_1200021
loop_
_publ_author_name
'Fujii, Isao'
'Hirayama, Noriaki'
_publ_section_title
;
Structure of Capillarisin
;
_journal_coden_ASTM              XSAOAF
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              X63
_journal_page_last               X64
_journal_paper_doi               10.2116/analscix.19.x63
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C16 H12 O7 '
_chemical_formula_sum            'C16 H12 O7'
_chemical_formula_weight         316.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.318(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4556(4)
_cell_length_b                   11.4100(7)
_cell_length_c                   9.8681(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      30.0
_cell_volume                     1375.2(1)
_diffrn_measured_fraction_theta_full 0.5175
_diffrn_measured_fraction_theta_max 0.5175
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3113
_diffrn_reflns_theta_full        74.76
_diffrn_reflns_theta_max         74.76
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bipyramid
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.15(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2836
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.10600(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                2427
_reflns_number_total             944
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1100680_b.cif
_cod_original_formula_sum        'C16 H12 O7 '
_cod_database_code               1200021
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
O(1) O 0.47247(8) 0.18961(8) 0.62838(9) 0.0449(2) Uani 1.00 d
O(1') O 0.34265(9) 0.23529(10) 0.7325(1) 0.0571(3) Uani 1.00 d
O(4) O 0.55351(9) -0.11093(9) 0.8475(1) 0.0550(3) Uani 1.00 d
O(4') O 0.0347(1) 0.1927(1) 1.0614(1) 0.0675(4) Uani 1.00 d
O(5) O 0.71310(9) -0.14218(8) 0.7200(1) 0.0501(3) Uani 1.00 d
O(6) O 0.83142(9) -0.05845(9) 0.5367(1) 0.0531(3) Uani 1.00 d
O(7) O 0.7707(1) 0.14115(9) 0.3976(1) 0.0592(3) Uani 1.00 d
C(1a) C 0.56050(10) 0.1243(1) 0.6055(1) 0.0387(3) Uani 1.00 d
C(1') C 0.2691(1) 0.2184(1) 0.8225(1) 0.0483(3) Uani 1.00 d
C(2) C 0.4195(1) 0.1552(1) 0.7272(1) 0.0424(3) Uani 1.00 d
C(2') C 0.2647(1) 0.3049(1) 0.9181(2) 0.0523(4) Uani 1.00 d
C(3) C 0.4429(1) 0.0575(1) 0.8050(1) 0.0441(3) Uani 1.00 d
C(3') C 0.1865(1) 0.2976(1) 1.0002(2) 0.0545(4) Uani 1.00 d
C(4) C 0.5284(1) -0.0171(1) 0.7814(1) 0.0411(3) Uani 1.00 d
C(4a) C 0.58855(10) 0.0203(1) 0.6785(1) 0.0380(3) Uani 1.00 d
C(4') C 0.1143(1) 0.2038(1) 0.9857(1) 0.0511(4) Uani 1.00 d
C(5) C 0.6801(1) -0.0414(1) 0.6515(1) 0.0404(3) Uani 1.00 d
C(5') C 0.1219(1) 0.1162(2) 0.8911(2) 0.0546(4) Uani 1.00 d
C(6) C 0.7401(1) 0.0009(1) 0.5585(1) 0.0424(3) Uani 1.00 d
C(6') C 0.1987(1) 0.1241(1) 0.8072(2) 0.0549(4) Uani 1.00 d
C(7) C 0.7081(1) 0.1053(1) 0.4870(1) 0.0448(3) Uani 1.00 d
C(8) C 0.6169(1) 0.1672(1) 0.5090(1) 0.0453(3) Uani 1.00 d
C(9) C 0.9275(1) -0.0250(2) 0.6351(2) 0.0669(5) Uani 1.00 d
H(2') H 0.311(2) 0.368(2) 0.932(2) 0.069(5) Uiso 1.00 calc
H(3) H 0.403(1) 0.038(2) 0.870(2) 0.056(4) Uiso 1.00 calc
H(3') H 0.181(2) 0.358(2) 1.071(2) 0.074(6) Uiso 1.00 calc
H(4') H 0.017(2) 0.258(3) 1.096(2) 0.102(8) Uiso 1.00 calc
H(5) H 0.662(2) -0.152(2) 0.776(3) 0.098(7) Uiso 1.00 calc
H(5') H 0.072(2) 0.057(2) 0.876(2) 0.059(5) Uiso 1.00 calc
H(6a) H 0.915(2) -0.050(2) 0.739(3) 0.109(8) Uiso 1.00 calc
H(6b) H 0.943(2) 0.065(2) 0.612(2) 0.103(7) Uiso 1.00 calc
H(6c) H 0.986(2) -0.069(2) 0.601(2) 0.101(8) Uiso 1.00 calc
H(6') H 0.205(2) 0.058(2) 0.741(2) 0.065(5) Uiso 1.00 calc
H(7) H 0.754(2) 0.212(2) 0.368(2) 0.072(6) Uiso 1.00 calc
H(8) H 0.598(1) 0.239(2) 0.464(2) 0.055(4) Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-04-22T19:45:00+03:00
'Updated bibliographic information.'
