Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymer
Mahmoudi, Ghodrat; Zangrando, Ennio; Bauza, Antonio; Maniukiewicz, Waldemar; Carballo, Rosa; Gurbanov, Atash V.; Frontera, Antonio; CrystEngComm  (2017) –; doi:10.1039/C7CE00628D

data_7228274
_publ_section_title
;
 Molecular and crystalline architectures based on HgI2: from
 metallamacrocycles to coordination polymer
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00628D
_journal_year                    2017
_chemical_formula_moiety         'C32 H40 Hg2 I4 N4 O4'
_chemical_formula_sum            'C32 H40 Hg2 I4 N4 O4'
_chemical_formula_weight         1453.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1519(3)
_cell_length_b                   17.9729(4)
_cell_length_c                   8.0831(2)
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.5616
_cell_measurement_theta_min      3.1439
_cell_volume                     2040.39(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.2673
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16069
_diffrn_reflns_theta_full        70.70
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    37.366
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.41a (release 15-10-2010 CrysAlis171 .NET)
(compiled Oct 15 2010,13:39:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1045
_exptl_crystal_size_mid          0.0393
_exptl_crystal_size_min          0.0197
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                2965
_reflns_number_total             3812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00628d2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7228274