Stable conformations of hinokitiol and tropolone
Ohishi, H.; Tsujibo, H.; Inoue, M.; Inamori, Y.; Ishida, N.; Acta Crystallographica Section C 50 (1994) 587–589; doi:10.1107/S0108270193008133

data_2009643
_publ_section_title
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 Stable conformations of hinokitiol and tropolone
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              587
_journal_page_last               589
_journal_paper_doi               10.1107/S0108270193008133
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H12 O2'
_chemical_formula_weight         164.204
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2b'
_symmetry_space_group_name_H-M   'I 1 1 2/b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.750(10)
_cell_formula_units_Z            8
_cell_length_a                   15.968(2)
_cell_length_b                   17.035(3)
_cell_length_c                   6.4530(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      29.49
_cell_volume                     1755.2(5)
_diffrn_measurement_device       'Rigaku automated four-circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2182
_diffrn_reflns_theta_max         62.5
_diffrn_standards_decay_%        7.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    6.54
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2428
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.11
_refine_ls_goodness_of_fit_obs   1.232
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1014
_refine_ls_R_factor_obs          0.0564
_refine_ls_shift/esd_max         0.11
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F~o~)^2^ - 4.06302F~o~ +0.17053F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0576
_reflns_number_observed          1014
_reflns_number_total             1143
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            oh1029.cif
_cod_data_source_block           oh1029_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^ - 4.06302F~o~
+0.17053F~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(F~o~)^2^ - 4.06302F~o~ +0.17053F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2009643