A new quassinoid isolated from <i>Picrolemma pseudocoffea</i>
Zukerman-Schpector, J.; Castellano, E.E.; Rodrigues Fho, E.; Cursino V., I.J.; Acta Crystallographica Section C 50 (1994) 794–797; doi:10.1107/S0108270193011357

data_2009716
_publ_section_title
;
 A new quassinoid isolated from <i>Picrolemma pseudocoffea</i>
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              794
_journal_page_last               797
_journal_paper_doi               10.1107/S0108270193011357
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H30 O12'
_chemical_formula_weight         521.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           SHELX76
_cell_angle_alpha                90.
_cell_angle_beta                 99.440(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   8.3720(10)
_cell_length_b                   6.257(2)
_cell_length_c                   22.299(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      21
_cell_measurement_theta_min      9
_cell_volume                     1152.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3476
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.13
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.80
_refine_ls_number_parameters     335
_refine_ls_number_reflns         2657
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|)+0.0003|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2657
_reflns_number_total             3398
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1066.cif
_cod_data_source_block           li1066_structure_1_of_1
_cod_depositor_comments
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 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(|F~o~|)+0.0003|F~o~|^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~o~|)+0.0003|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1152.2(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009716