Flavocommelin octaacetate
Ohsawa, Y.; Ohba, S.; Kosemura, S.; Yamamura, S.; Nakagawa, A.; Yoshida, K.; Kondo, T.; Acta Crystallographica Section C 50 (1994) 645–648; doi:10.1107/S0108270193009631

data_2009649
_publ_section_title
;
 Flavocommelin octaacetate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              645
_journal_page_last               648
_journal_paper_doi               10.1107/S0108270193009631
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C44 H48 O23'
_chemical_formula_sum            'C44 H48 O23'
_chemical_formula_weight         944.85
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_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                93.01(4)
_cell_angle_beta                 94.46(6)
_cell_angle_gamma                81.12(3)
_cell_formula_units_Z            1
_cell_length_a                   10.299(4)
_cell_length_b                   20.221(5)
_cell_length_c                   5.696(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    288
_cell_measurement_theta_max      '11 (MoK\a)'
_cell_measurement_theta_min      5
_cell_volume                     1167.5(12)
_diffrn_measurement_device       'Weissenberg camera'
_diffrn_measurement_method       'imaging plates'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.0000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            3838
_diffrn_reflns_theta_max         41.9
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     745
_refine_ls_number_reflns         3823
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(|F~o~|) + (0.015|F~o~|)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          3823
_reflns_number_total             3838
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh1047.cif
_cod_data_source_block           oh1047_structure_1_of_1
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(|F~o~|) +
(0.015|F~o~|)^2^]^1/2^' 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~|) + (0.015|F~o~|)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1167.0(10)
_cod_database_code               2009649