Crystal structures of 6-chloroindan-1-one and 6-bromoindan-1-one exhibit different intermolecular packing interactions
Caruso, Alessio; Blair, Benjamin; Tanski, Joseph M.; Acta Crystallographica Section E 72 (2016) 1536–1540; doi:10.1107/S2056989016015371

data_2241872
_publ_section_title
;
 Crystal structures of 6-chloroindan-1-one and 6-bromoindan-1-one exhibit
 different intermolecular packing interactions
;
_journal_coeditor_code           SJ5508
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1536
_journal_page_last               1540
_journal_paper_doi               10.1107/S2056989016015371
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C9 H7 Br O'
_chemical_formula_moiety         'C9 H7 Br O'
_chemical_formula_sum            'C9 H7 Br O'
_chemical_formula_weight         211.06
_chemical_name_common            6-Bromoindanone
_chemical_name_systematic        6-Bromoindan-1-one
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 102.964(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.489(2)
_cell_length_b                   17.101(6)
_cell_length_c                   7.224(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5492
_cell_measurement_theta_min      2.3820
_cell_volume                     781.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL2014 (Sheldrick, 2008)
;
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;
SHELXTL2014 (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>,
2009)
and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
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;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_theta_full        30.57
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    5.192
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.55
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_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.152
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1149P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1515
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_reflns_threshold_expression     'I > 2\s(I)'
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