Aquabromo(6-carboxypyridine-2-carboxylato-<i>O</i>,<i>N</i>,<i>O</i>')mercury(II)
Matković-Čalogović, Dubravka; Popović, Jasminka; Popović, Zora; Picek, Igor; Soldin, Željka; Acta Crystallographica Section C 58 (2002) m39–m40; doi:10.1107/S0108270101018613

data_2012436
_publ_section_title
Aquabromo(6-carboxypyridine-2-carboxylato-<i>O</i>,<i>N</i>,<i>O</i>')mercury(II)
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m39
_journal_page_last               m40
_journal_paper_doi               10.1107/S0108270101018613
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Hg Br (C7 H4 N O4) (H2 O)]'
_chemical_formula_moiety         'C7 H6 Br Hg N O5'
_chemical_formula_sum            'C7 H6 Br Hg N O5'
_chemical_formula_weight         464.63
_chemical_name_common            aquabromo(hydrogenpicolinato)mercury(II)
_chemical_name_systematic
;
Aquabromo(6-carboxypyridine-2-carboxylato-O,N,O')mercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.967(3)
_cell_length_b                   9.068(3)
_cell_length_c                   16.007(5)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     1011.1(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON98 (Spek, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .936
_diffrn_measured_fraction_theta_max .900
_diffrn_measurement_device_type  'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4339
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_time  90
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    19.174
_exptl_absorpt_correction_T_max  .091
_exptl_absorpt_correction_T_min  .031
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .22
_refine_diff_density_max         .98
_refine_diff_density_min         -.97
_refine_ls_extinction_coef       .00157(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         2658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      .992
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.6877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .058
_refine_ls_wR_factor_ref         .066
_reflns_number_gt                1907
_reflns_number_total             2658
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1482.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012436
_cod_database_fobs_code          2012436