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_7228277
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H40 Hg4 I8 N16 O4'
_chemical_formula_sum            'C48 H40 Hg4 I8 N16 O4'
_chemical_formula_weight         2722.52
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-03-16T09:42:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-04-02 deposited with the CCDC.
2017-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.36(14)
_cell_angle_beta                 89.39(9)
_cell_angle_gamma                87.30(13)
_cell_formula_units_Z            1
_cell_length_a                   10.151(10)
_cell_length_b                   11.85(2)
_cell_length_c                   15.410(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      7.8
_cell_measurement_wavelength     0.71073
_cell_volume                     1831(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.068166
_diffrn_orient_matrix_UB_12      -0.057881
_diffrn_orient_matrix_UB_13      0.017031
_diffrn_orient_matrix_UB_21      -0.06939
_diffrn_orient_matrix_UB_22      0.063297
_diffrn_orient_matrix_UB_23      -0.001953
_diffrn_orient_matrix_UB_31      -0.015584
_diffrn_orient_matrix_UB_32      -0.003566
_diffrn_orient_matrix_UB_33      -0.063593
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.1355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7856
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.34
_diffrn_source                   'CAD4 Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    11.78
_exptl_absorpt_correction_T_max  0.3464
_exptl_absorpt_correction_T_min  0.2716
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.126
_refine_diff_density_rms         0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7856
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1762
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1529P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                3846
_reflns_number_total             7856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00628d2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1831(5)
_cod_database_code               7228277