Bis(4-pyridyl)mercury ‒ a new linear tecton in crystal engineering: coordination polymers and co-crystallization processes
Mocanu, Teodora; Raţ, Ciprian I.; Maxim, Catalin; Shova, Sergiu; Tudor, Violeta; Silvestru, Cristian; Andruh, Marius; CrystEngComm 17 (2015) 5474–; doi:10.1039/C5CE00388A

data_7220662
_publ_section_title
;
 Bis(4-pyridyl)mercury -- a new linear tecton in crystal engineering:
 coordination polymers and co-crystallization processes
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5474
_journal_paper_doi               10.1039/C5CE00388A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C22 H18 Hg N2 O2'
_chemical_formula_sum            'C22 H18 Hg N2 O2'
_chemical_formula_weight         542.97
_chemical_name_systematic
;
 ? 
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-25 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.662(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6075(13)
_cell_length_b                   8.1508(12)
_cell_length_c                   15.9817(10)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3030
_cell_measurement_theta_min      2.5310
_cell_volume                     1896.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details
;
  1 omega  -32.00   34.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0127   77.0000  150.0000 66

  2 omega  -25.00   16.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.0127  -99.0000  -90.0000 41

  3 omega  -50.00   46.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5127  -19.0000 -150.0000 96

  4 omega   66.00   90.00   1.0000  150.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5127  178.0000  -30.0000 24
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0117841000
_diffrn_orient_matrix_UB_12      0.0433135000
_diffrn_orient_matrix_UB_13      0.0361122000
_diffrn_orient_matrix_UB_21      0.0141802000
_diffrn_orient_matrix_UB_22      0.0745065000
_diffrn_orient_matrix_UB_23      -0.0178133000
_diffrn_orient_matrix_UB_31      -0.0451167000
_diffrn_orient_matrix_UB_32      0.0122083000
_diffrn_orient_matrix_UB_33      -0.0189466000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.1534
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8800
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.863
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0593
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2195
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00388a2.cif
_cod_data_source_block           exp_2648
_cod_depositor_comments
'Adding full bibliography for 7220659--7220664.cif.'
_cod_database_code               7220662
_chemical_oxdiff_formula         'C15 H15 N2 O4 Hg1'
_chemical_oxdiff_usercomment     Py2Hg(OHPh)
_reflns_odcompleteness_completeness 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O2(H2), O1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C12(H12), C19(H19), C9(H9), C8(H8), C3(H3), C18(H18), C15(H15),
 C16(H16), C7(H7), C2(H2A), C13(H13), C10(H10), C4(H4), C5(H5), C22(H22)
;
_olex2_date_sample_data_collection 2014-07-13
_olex2_submission_special_instructions 'No special instructions were received'