Damnacanthal
Ohsawa, Y.; Ohba, S.; Acta Crystallographica Section C 49 (1993) 2149–2151; doi:10.1107/S0108270193005670

data_2001178
_publ_section_title
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 Damnacanthal
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2149
_journal_page_last               2151
_journal_paper_doi               10.1107/S0108270193005670
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H10 O5'
_chemical_formula_weight         282.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 95.770(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.834(2)
_cell_length_b                   9.558(2)
_cell_length_c                   8.2160(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1237.1(3)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2954
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.51
_exptl_crystal_density_meas      1.52
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1010
_refine_ls_R_factor_obs          0.042
_refine_ls_shift/esd_max         0.25
_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         0.046
_reflns_number_observed          1010
_reflns_number_total             2847
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            oh1034.cif
_cod_data_source_block           oh1034_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'w=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 
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_cod_database_code               2001178