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_7229927
_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 Br4 Hg2 N4 O'
_chemical_formula_sum            'C13 H12 Br4 Hg2 N4 O'
_chemical_formula_weight         961.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 100.782(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   14.244(2)
_cell_length_c                   16.507(3)
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_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      5
_cell_volume                     2014.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
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_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
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_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      193(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.980
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_exptl_absorpt_coefficient_mu    23.163
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2010'
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0447
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2881
_reflns_number_total             3496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02166f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7229927--7229931.cif.'
_cod_database_code               7229927
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.050
_shelx_estimated_absorpt_t_max   0.085
_shelx_res_checksum              3975