3-Acetyl-6-bromocoumarin
Kokila, M. K.; Puttaraja; Kulkarni, M. V.; Shivaprakash, N. C.; Acta Crystallographica Section C 52 (1996) 2078–2081; doi:10.1107/S0108270195010493

data_2005234
_publ_section_title
;
 3-Acetyl-6-bromocoumarin
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2078
_journal_page_last               2081
_journal_paper_doi               10.1107/S0108270195010493
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C11 H7 Br1 O3'
_chemical_formula_sum            'C11 H7 Br O3'
_chemical_formula_weight         267.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'Cromer & Mann (1968) and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                97.339(9)
_cell_angle_beta                 99.948(9)
_cell_angle_gamma                90.04(1)
_cell_formula_units_Z            2
_cell_length_a                   4.029(1)
_cell_length_b                   11.125(2)
_cell_length_c                   11.775(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      50
_cell_measurement_theta_min      40
_cell_volume                     515.45(16)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1980
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.93
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      1.7
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.298
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1549
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.05
_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         0.067
_reflns_number_observed          1549
_reflns_number_total             1711
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            cr1164.cif
_cod_data_source_block           cr1164a
_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        515.5(2)
_cod_original_formula_sum        'C11 H7 Br1 O3'
_cod_database_code               2005234