3-(Pyridin-4-yl)acetylacetone: Cd^II^ and Hg^II^ compete for nitrogen coordination
Truong, Khai-Nghi; Merkens, Carina; Englert, Ulli; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617011408

data_2020852
_publ_section_title
;
 3-(Pyridin-4-yl)acetylacetone: Cd^II^ and Hg^II^ compete for nitrogen
 coordination
;
_journal_coeditor_code           YF3124
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011408
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd Hg Br4 (C10 H11 N O2)2 (H2 O1)]'
_chemical_formula_moiety         'C20 H24 Br4 Cd Hg N2 O5'
_chemical_formula_sum            'C20 H24 Br4 Cd Hg N2 O5'
_chemical_formula_weight         1005.04
_chemical_name_common            1
_chemical_name_systematic
<i>catena</i>-Poly[[bromidomercury(II)]-\m-bromido-[aquabis[4-hydroxy-3-(pyridin-4-yl)pent-3-en-2-one]cadmium(II)]-di-\m-bromido]
_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   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.3739(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3985(4)
_cell_length_b                   16.4980(9)
_cell_length_c                   22.9089(13)
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.47
_cell_volume                     2766.5(3)
_computing_cell_refinement
;
SMART (Bruker, 2001)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2009)
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_computing_molecular_graphics
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PLATON (Spek, 2009)
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SHELXL2013 (Sheldrick, 2015)
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SHELXS2013 (Sheldrick, 2015)
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_computing_structure_solution
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SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41116
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.675
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    12.120
_exptl_absorpt_correction_T_max  0.1757
_exptl_absorpt_correction_T_min  0.1516
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         2.464
_refine_diff_density_min         -2.623
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8192
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+2.3930P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                6965
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3124sup1.cif
_cod_data_source_block           I
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_shelx_estimated_absorpt_t_min   0.152
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_cod_database_fobs_code 2020852