<i>trans</i>-2-Bromo-5,6-methylenedioxy-1-indanol
Benmenni, L.; Eydoux, F.; Reglier, M.; Acta Crystallographica Section C 50 (1994) 1636–1638; doi:10.1107/S0108270194001666

data_2010119
_publ_section_title
;
 <i>trans</i>-2-Bromo-5,6-methylenedioxy-1-indanol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1636
_journal_page_last               1638
_journal_paper_doi               10.1107/S0108270194001666
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H9 Br O3'
_chemical_formula_weight         257.1
_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.
_cell_angle_beta                 96.57(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.596(4)
_cell_length_b                   4.831(2)
_cell_length_c                   16.153(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12
_cell_volume                     976.5(6)
_diffrn_measurement_device       'Enraf-Nonius four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1814
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        2
_diffrn_standards_number         22
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      1.8
_exptl_crystal_density_method    'flotation in 1,5-dibromopentane'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         991
_refine_ls_R_factor_obs          0.076
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          1019
_reflns_number_total             1678
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1083.cif
_cod_data_source_block           pa1083_structure_1-of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        976.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010119