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_2241871
_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 Cl O'
_chemical_formula_moiety         'C9 H7 Cl O'
_chemical_formula_sum            'C9 H7 Cl O'
_chemical_formula_weight         166.60
_chemical_name_common            6-Chloroindanone
_chemical_name_systematic        6-Chloroindan-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                 99.524(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.319(6)
_cell_length_b                   6.024(2)
_cell_length_c                   7.745(3)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    125.(2)
_cell_measurement_theta_max      30.5348
_cell_measurement_theta_min      2.5310
_cell_volume                     750.9(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)
;
_computing_publication_material
;
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)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      125.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18572
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0439P)^2^+0.2902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                2158
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_hkl_checksum              89325
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