Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects
Mahmoudi, Ghodrat; Zaręba, Jan K.; Bauzá, Antonio; Kubicki, Maciej; Bartyzel, Agata; Keramidas, Anastasios D.; Butusov, Leonid; Mirosław, Barbara; Frontera, Antonio; CrystEngComm 20 (2018) 1065–; doi:10.1039/C7CE02166F

data_7229928
_publ_section_title
;
 Recurrent supramolecular motifs in discrete complexes and coordination
 polymers based on mercury halides: prevalence of chelate ring stacking
 and substituent effects
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1065
_journal_paper_doi               10.1039/C7CE02166F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C13 H12 Hg I2 N4 O'
_chemical_formula_sum            'C13 H12 Hg I2 N4 O'
_chemical_formula_weight         694.66
_space_group_crystal_system      monoclinic
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_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-04 deposited with the CCDC.
2018-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      4
_cell_volume                     1729.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_ambient_temperature      295(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0464
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   numerical
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_exptl_crystal_size_min          0.18
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_refine_diff_density_min         -1.311
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_refine_ls_extinction_coef       0.00304(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0254
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+1.6142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3652
_reflns_number_total             4179
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7229927--7229931.cif.'
_cod_database_code               7229928
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26579