Ceratiolin from <i>Ceratiola ericoides</i>
Tak, H.; Fronczek, F. R.; Fischer, N. H.; Acta Crystallographica Section C 49 (1993) 1990–1992; doi:10.1107/S0108270193003981

data_2001243
_publ_section_title
;
 Ceratiolin from <i>Ceratiola ericoides</i>
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1990
_journal_page_last               1992
_journal_paper_doi               10.1107/S0108270193003981
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                73.824(11)
_cell_angle_beta                 76.383(11)
_cell_angle_gamma                67.8230(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5972(10)
_cell_length_b                   8.9585(10)
_cell_length_c                   12.672(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     758.76(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3126
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  167
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       Sphenoidal
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.11
_refine_ls_extinction_coef       4.2E-6(6)
_refine_ls_extinction_method     '(I + vgI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   2.857
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2718
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2718
_reflns_number_total             3126
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hh1060.cif
_cod_data_source_block           hh1060_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^[\s^2^(I) +
(0.02F^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^[\s^2^(I) + (0.02F^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        758.8(2)
_cod_database_code               2001243