Tricoccin R2
Sekar, K.; Parthasarathy, S.; Schenk, H.; Epe, B.; Mondon, A.; Acta Crystallographica Section C 52 (1996) 92–94; doi:10.1107/S0108270195007037

data_2004452
_publ_section_title
;
 Tricoccin R2
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              92
_journal_page_last               94
_journal_paper_doi               10.1107/S0108270195007037
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C25 H26 O7'
_chemical_formula_weight         438.48
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 114.67(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.939(1)
_cell_length_b                   6.574(2)
_cell_length_c                   16.481(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2258.5(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2312
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     392
_refine_ls_number_reflns         1996
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.004351F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          1996
_reflns_number_total             2230
_reflns_observed_criterion       I>=3.0\s(I)
_cod_data_source_file            vj1017.cif
_cod_data_source_block           vj1017a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.004351F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.004351F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2259(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2004452