Crystal structure of catena-poly[dichlorido-(μ-ethane-1,2-diyl-bis-(pyridyl-4-carboxylate-κN:N′)mercury(II)], C15H14Cl2HgN2O4
Brito, Iván; Araneda, Catherine; Cárdenas, Alejandro; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 489–491; doi:10.1515/ncrs-2016-0335

data_8106580
_publ_section_title
;
 Crystal structure of
 catena-poly[dichlorido-(\m-ethane-1,2-diyl-bis-(pyridyl-4-carboxylate-\kN:N&#x2032;)mercury(II)],
 C15H14Cl2HgN2O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1515/ncrs-2016-0335
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C15 H14 Cl2 Hg N2 O4'
_chemical_formula_sum            'C15 H14 Cl2 Hg N2 O4'
_chemical_formula_weight         557.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                76.444(2)
_cell_angle_beta                 79.660(2)
_cell_angle_gamma                77.353(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8177(4)
_cell_length_b                   7.9757(4)
_cell_length_c                   15.2165(7)
_cell_measurement_reflns_used    12594
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.332
_cell_measurement_theta_min      2.779
_cell_volume                     891.71(8)
_computing_cell_refinement       'APEX2 (Bruker, 2007) [10]'
_computing_data_collection       'APEX2 (Bruker, 2007) [10]'
_computing_data_reduction        'APEX2 (Bruker, 2007) [10]'
_computing_molecular_graphics    'PLATON (Spek, 2009)[12]'
_computing_publication_material  'PLATON (Spek, 2009)[12]'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2015)[11]'
_computing_structure_solution    'ShelXS97 (Sheldrick, 2015)[11]'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8-Venture,Triumph-I\m-Cu'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.330
_diffrn_reflns_theta_max         28.332
_diffrn_reflns_theta_min         2.779
_exptl_absorpt_coefficient_mu    8.951
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
MULABS (Spek, 2009 [12];Blessing,1995[13]) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.00255(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0011P)^2^+1.2688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0376
_refine_ls_wR_factor_ref         0.0408
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3692
_reflns_number_total             4449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0335_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8106580
_shelxl_version_number           2013-4
_shelx_res_checksum              23036
_shelx_hkl_checksum              60911
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n