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_7701868
_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         'Cl6 Ru, 2(C25 H21 F P)'
_chemical_formula_sum            'C50 H42 Cl6 F2 P2 Ru'
_chemical_formula_weight         1056.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-23
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_audit_update_record
;
2016-09-30 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2731(7)
_cell_length_b                   12.7309(4)
_cell_length_c                   19.7955(7)
_cell_measurement_reflns_used    9314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.50
_cell_volume                     4752.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            49376
_diffrn_reflns_theta_full        23.85
_diffrn_reflns_theta_max         23.85
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0604 before and 0.0467 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.549
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+36.8346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                6455
_reflns_number_total             7294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03546j2.cif
_cod_data_source_block           2
_cod_database_code               7701868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C77(H77A,H77B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C36(H36), C2(H2), C3(H3), C4(H4), C33(H33), C32(H32), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C5(H5), C6(H6), C26(H26), C25(H25),
 C24(H24), C23(H23), C22(H22), C44(H44), C43(H43), C42(H42), C72(H72), C73(H73),
  C54(H54), C53(H53), C52(H52), C76(H76), C75(H75), C45(H45), C46(H46),
 C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C56(H56), C55(H55)
;
_olex2_submission_special_instructions 'No special instructions were received'