Structure of 4-chlorochalcone
Li, Z.; Su, G.; Acta Crystallographica Section C 50 (1994) 126–127; doi:10.1107/S0108270193005992

data_2009372
_publ_section_title
;
 Structure of 4-chlorochalcone
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              126
_journal_page_last               127
_journal_paper_doi               10.1107/S0108270193005992
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C15 H11 Cl O'
_chemical_formula_weight         242.70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90.
_cell_angle_beta                 99.18
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.211(2)
_cell_length_b                   5.869(2)
_cell_length_c                   25.291(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      6.5
_cell_volume                     1203.2(6)
_diffrn_measurement_device       'Rigaku MSC/AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2498
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.3409
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type
' empirical based on \y scans (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.18
_refine_ls_goodness_of_fit_obs   1.36
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1264
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1264
_reflns_number_total             2328
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1057.cif
_cod_data_source_block           cr1057_structure_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1203.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C15 H11 Cl1 O1'
_cod_database_code               2009372