1-Bromomercurio-2-(2,5,8,11,14-pentaoxapentadecyl)benzene
Lutz, Martin; Spek, Anthony L.; Markies, Peter R.; Akkerman, Otto S.; Bickelhaupt, Friedrich; Acta Crystallographica Section C 54 (1998) 1091–1093; doi:10.1107/S0108270198002418

data_2007522
_publ_contact_author
;
   Martin Lutz
   Bijvoet Center for Biomolecular Research
   Vakgroep voor Kristal- en Structuurchemie
   Utrecht University
   Padualaan 8
   NL-3584 CH Utrecht
   The Netherlands
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_publ_section_title
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 1-Bromomercurio-2-(2,5,8,11,14-pentaoxapentadecyl)benzene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1091
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108270198002418
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Hg Br (C16 H25 O5)]'
_chemical_formula_moiety         'C16 H25 Br Hg O5'
_chemical_formula_sum            'C16 H25 Br Hg O5'
_chemical_formula_weight         577.86
_chemical_name_systematic
;
1-Bromomercurio-2-(2,5,8,11,14-pentaoxapentadecyl)benzene
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.544(2)
_cell_length_b                   13.1640(13)
_cell_length_c                   16.8094(19)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.96
_cell_measurement_theta_min      9.88
_cell_volume                     1890.6(5)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'locally modified CAD4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  Zr-filter
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8467
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.274
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   'analytical (Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.97
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.932
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                3830
_reflns_number_total             4332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1440.cif
_cod_data_source_block           fg1440
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0273P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^)+(0.0273P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2007522