Structure of Capillarisin
Fujii, Isao; Hirayama, Noriaki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) X63–X64; doi:10.2116/analscix.19.x63

data_1200021
_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/[\s^2^(Fo^2^) + (0.10600(Max(Fo^2^,0) + 2Fc^2^)/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     F^2^>2.0\s(F^2^)
_cod_data_source_file            1100680_b.cif
_cod_original_formula_sum        'C16 H12 O7 '
_cod_database_code               1200021