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_7047595
_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 Cl Hg N4 O2'
_chemical_formula_sum            'C53 H37 Cl Hg N4 O2'
_chemical_formula_weight         997.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                69.012(10)
_cell_angle_beta                 63.115(13)
_cell_angle_gamma                80.402(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3823(19)
_cell_length_b                   14.1121(13)
_cell_length_c                   14.5139(16)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      3.0910
_cell_volume                     2282.5(6)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20258
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.611
_diffrn_reflns_theta_min         2.845
_exptl_absorpt_coefficient_mu    3.475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.085
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1051P)^2^+2.8665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5718
_reflns_number_total             10742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02895h2.cif
_cod_data_source_block           hgscn1221_sq
_cod_original_cell_volume        2282.5(5)
_cod_database_code               7047595
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33665
_shelx_fab_checksum              67372