The combination of halogen and hydrogen bonding: a versatile tool in coordination chemistry
Uriel Rubio, Santiago; González, Lucía; Graus, Sara; Tejedor, Rosa María; Chantapally, Anjana; Serrano, Jose Luis; CrystEngComm  (2020) –; doi:10.1039/D0CE00832J

data_7240912
_publ_section_title
;
 The combination of halogen and hydrogen bonding: a versatile tool in
 coordination chemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00832J
_journal_year                    2020
_chemical_formula_sum            'C12 H9 Hg I3 N2 O'
_chemical_formula_weight         778.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
;
'Tue Jan 10 12:17:29 2012'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_audit_update_record
;
2015-09-11 deposited with the CCDC.	2020-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.3030(12)
_cell_length_b                   14.824(5)
_cell_length_c                   25.840(8)
_cell_measurement_reflns_used    1302
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7650
_cell_measurement_theta_min      3.1471
_cell_volume                     1648.3(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'SHELXTL Bruker'
_computing_publication_material  'SHELXTL Bruker'
_computing_structure_refinement  'SHELXTL Bruker'
_computing_structure_solution    'SHELXTL Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2740  -99.0000    0.0000 34

  2 omega -100.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.2740 -179.0000 -180.0000 56

  3 omega  -46.00   77.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       21.7427  -19.0000  -60.0000 123

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0171919000
_diffrn_orient_matrix_UB_12      -0.0418874000
_diffrn_orient_matrix_UB_13      0.0129753000
_diffrn_orient_matrix_UB_21      0.0086595000
_diffrn_orient_matrix_UB_22      0.0225715000
_diffrn_orient_matrix_UB_23      0.0241840000
_diffrn_orient_matrix_UB_31      -0.1635076000
_diffrn_orient_matrix_UB_32      0.0056160000
_diffrn_orient_matrix_UB_33      -0.0005058000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    14.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.161
_refine_diff_density_min         -1.361
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2172
_reflns_number_total             2884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00832j2.cif
_cod_data_source_block           xcalibur_CCDC1
_cod_database_code               7240912
_cell_oxdiff_length_a            4.3088(3)
_cell_oxdiff_length_b            14.8042(15)
_cell_oxdiff_length_c            25.843(3)
_cell_oxdiff_angle_alpha         89.980(9)
_cell_oxdiff_angle_beta          90.876(7)
_cell_oxdiff_angle_gamma         89.981(7)
_cell_oxdiff_volume              1648.3(3)
_cell_oxdiff_measurement_reflns_used 1302