(Bromodichloromethyl)phenylmercury
Bachman, R. E.; Maughon, B. R.; McCord, D. J.; Whitmire, K. H.; Billups, W. E.; Acta Crystallographica Section C 51 (1995) 2033–2035; doi:10.1107/S0108270195004501

data_2004024
_publ_section_title
;
 (Bromodichloromethyl)phenylmercury
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2033
_journal_page_last               2035
_journal_paper_doi               10.1107/S0108270195004501
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C7 H5 Br Cl2 Hg'
_chemical_formula_structural     '(C6 H5) Hg (C Br Cl2)'
_chemical_formula_sum            'C7 H5 Br Cl2 Hg'
_chemical_formula_weight         440.51
_chemical_name_common            bromodichloromethylphenylmercury
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.426(2)
_cell_length_b                   17.744(4)
_cell_length_c                   12.137(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.55
_cell_measurement_theta_min      6.93
_cell_volume                     1985.3(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL/PC
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0475
_diffrn_reflns_av_sigmaI/netI    0.1284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -014
_diffrn_reflns_number            3677
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        10.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    20.003
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .7679
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.948
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .893
_refine_diff_density_min         -01.186
_refine_ls_extinction_coef       .00000042(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.099
_refine_ls_hydrogen_treatment    'H atoms calculated with riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3436
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_obs          .0467
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0957
_refine_ls_wR_factor_obs         .0738
_reflns_number_observed          1988
_reflns_number_total             3452
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            md1001.cif
_cod_data_source_block           brm1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)]' 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^(Fo^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004024