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_7701866
_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_moiety         'C6 H14 Cl2 Hg N O2 P S'
_chemical_formula_sum            'C6 H14 Cl2 Hg N O2 P S'
_chemical_formula_weight         466.72
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-03-16T14:54:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-03-16 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6229(4)
_cell_length_b                   17.2516(4)
_cell_length_c                   13.2057(4)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.959
_cell_measurement_theta_min      3.855
_cell_volume                     2647.92(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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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_data_reduction
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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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0302
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.060003
_diffrn_orient_matrix_UB_12      0.0011716
_diffrn_orient_matrix_UB_13      -0.0096755
_diffrn_orient_matrix_UB_21      0.005118
_diffrn_orient_matrix_UB_22      0.0331995
_diffrn_orient_matrix_UB_23      0.0314072
_diffrn_orient_matrix_UB_31      0.0099088
_diffrn_orient_matrix_UB_32      -0.0242523
_diffrn_orient_matrix_UB_33      0.0424577
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51875
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         3.506
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.284
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.51176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
        (compiled Aug 13 2014,18:06:01)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.341
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1744
_exptl_crystal_size_rad          0.08
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+14.8379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0
_reflns_number_gt                2993
_reflns_number_total             4018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03546j2.cif
_cod_data_source_block           et1_020315
_cod_database_code               7701866