3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.
Truong, Khai Nghi; Merkens, Carina; Englert, Ulli; Acta crystallographica Section B, Structural science, crystal engineering and materials 73 (2017) 981–991; doi:10.1107/S2052520617011118

data_2311794
_publ_section_title
;
 3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides
 and a versatile linker for complex materials.
;
_journal_coeditor_code           BM5094SUP1
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_page_first              981
_journal_page_last               991
_journal_paper_doi               10.1107/S2052520617011118
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C20 H22 Cl2 Hg N2 O4'
_chemical_formula_sum            'C20 H22 Cl2 Hg N2 O4'
_chemical_formula_weight         625.88
_chemical_name_common            1b
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 127.1760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.0002(19)
_cell_length_b                   6.4821(10)
_cell_length_c                   16.1960(16)
_cell_measurement_reflns_used    9048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.52
_cell_volume                     2174.9(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.559
_diffrn_reflns_theta_min         2.516
_exptl_absorpt_coefficient_mu    7.351
_exptl_absorpt_correction_T_max  0.3356
_exptl_absorpt_correction_T_min  0.2827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         2.217
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0225P)^2^+1.7235P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3285
_reflns_number_total             3390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bm5094sup1.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311794
_shelx_estimated_absorpt_t_min   0.283
_shelx_estimated_absorpt_t_max   0.336
_shelxl_version_number           2013-2
_shelx_res_checksum              45380
_shelx_hkl_checksum              31176