The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A Combined Experimental, Theoretical and Database Study of Covalent Bonds and Non-covalent Interactions
Torabi, Elham; Pourayoubi, Mehrdad; Izadyar, Mohammad; Andreev, Pavel; Shchegravina, Ekaterina S.; Dalton Transactions  (2019) –; doi:10.1039/C9DT03546J

data_7701867
_publ_section_title
;
 The First Coordination Polymers with an [O]2[N]P(S)-Hg Segment: A
 Combined Experimental, Theoretical and Database Study of Covalent Bonds
 and Non-covalent Interactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03546J
_journal_year                    2019
_chemical_formula_sum            'C7 H13 Cl2 Hg N O2 P S'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-03-26T09:00:46-00:00
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;
2015-03-26 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_orient_matrix_UB_13      0.0507545
_diffrn_orient_matrix_UB_21      0.0454358
_diffrn_orient_matrix_UB_22      0.0940941
_diffrn_orient_matrix_UB_23      0.0054389
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_diffrn_orient_matrix_UB_33      0.0310111
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.078
_diffrn_reflns_Laue_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         4.27
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.088
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.391
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_description       bulk
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_exptl_crystal_size_min          0.0397
_refine_diff_density_max         0.976
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_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0
_reflns_number_gt                4649
_reflns_number_total             6507
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03546j2.cif
_cod_data_source_block           et4_100315
_cod_original_cell_volume        672.89(5)
_cod_database_code               7701867