The η1-H‒C…Hg agostic interactions in mercury complexes of N-confused porphyrin
Tung, Jo-Yu; Chen, Yi-Chun; Liu, Ta-Kang; Tsai, Wei-Joe; Lin, Hsiang-Yin; Chen, Jyh-Horung; Chang, Yu-Chang; Dalton Transactions  (2018) –; doi:10.1039/C8DT02895H

data_7047593
_publ_section_title
;
 The \h1-H--C&#x2026;Hg agostic interactions in mercury complexes of
 N-confused porphyrin
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02895H
_journal_year                    2018
_chemical_formula_moiety         'C53 H37 Hg I N4 O2'
_chemical_formula_sum            'C53 H37 Hg I N4 O2'
_chemical_formula_weight         1089.35
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-21 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.7147(18)
_cell_length_b                   31.7147(18)
_cell_length_c                   18.7690(13)
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.168
_cell_measurement_theta_min      2.971
_cell_volume                     18878(2)
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            176692
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.474
_diffrn_reflns_theta_min         2.830
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             8512
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+109.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7198
_reflns_number_total             9718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02895h2.cif
_cod_data_source_block           hgi20206_sq
_cod_original_cell_volume        18878(3)
_cod_database_code               7047593
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.307
_shelx_estimated_absorpt_t_max   0.415
_shelx_res_checksum              95119
_shelx_fab_checksum              43707