Structure and isomerization comparison of Zn(ii), Cd(ii) and Hg(ii) perchlorate complexes of 2,6-bis([(2-pyridyl-methyl)amino]methyl)pyridine.
Carra, Bradley J.; Berry, Steven M.; Pike, Robert D.; Bebout, Deborah C.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14424–14431; doi:10.1039/c3dt51741a

data_7021960
_publ_section_title
;
 Structure and isomerization comparison of Zn(ii), Cd(ii) and Hg(ii)
 perchlorate complexes of
 2,6-bis([(2-pyridyl-methyl)amino]methyl)pyridine.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14424
_journal_page_last               14431
_journal_paper_doi               10.1039/c3dt51741a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C19 H21 Cl2 Hg N5 O8'
_chemical_formula_sum            'C19 H21 Cl2 Hg N5 O8'
_chemical_formula_weight         718.90
_chemical_name_common
'diperchlorato-(2,6-bis([(2-pyridylmethyl)amino]methyl)pyridine) mercury(ii)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1045(3)
_cell_length_b                   27.3639(9)
_cell_length_c                   9.5438(3)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      58.86
_cell_measurement_theta_min      5.14
_cell_volume                     2369.63(13)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.1 (CCDC, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.776
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.776
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34367
_diffrn_reflns_point_group_measured_fraction_full 0.776
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.938
_diffrn_reflns_theta_min         3.230
_exptl_absorpt_coefficient_mu    14.230
_exptl_absorpt_correction_T_max  0.3608
_exptl_absorpt_correction_T_min  0.2406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0340P)^2^+6.2649P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3128
_reflns_number_total             3327
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51741a.txt
_cod_data_source_block           Compound1
_cod_database_code               7021960
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.361
_shelxl_version_number           2013-2
_shelx_res_checksum              83995
_shelx_hkl_checksum              33117