Characterization of Interactions Involving Bromine in 2,2-Dibromo-2,3-dihydroinden-1-one via Experimental Charge Density Analysis
Pavan, Mysore Srinivas; Pal, Rumpa; Nagarajan, K.; Guru Row, Tayur N.; Crystal Growth & Design 14 (2014) 5477–; doi:10.1021/cg500659c

data_4512193
_publ_section_title
;
 Characterization of Interactions Involving Bromine in
 2,2-Dibromo-2,3-dihydroinden-1-one via Experimental Charge Density
 Analysis
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5477
_journal_paper_doi               10.1021/cg500659c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C9 H6 Br2 O'
_chemical_formula_sum            'C9 H6 Br2 O'
_chemical_formula_weight         289.96
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1567(4)
_cell_length_b                   7.4304(2)
_cell_length_c                   8.4823(3)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.55
_cell_measurement_theta_min      2.80
_cell_volume                     892.25(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013(Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            67093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         53.828
_diffrn_reflns_theta_min         2.799
_exptl_absorpt_coefficient_mu    9.029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1277 before and 0.0595 after correction. 
The Ratio of minimum to maximum transmission is 0.6605. 
The \l/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.5202P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500659c_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512193.cif.
;
_cod_database_code               4512193
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.445
_shelxl_version_number           2013-2
_shelx_res_checksum              34262
_shelx_hkl_checksum              47338