Coordination chemistry of mercury(ii) halide complexes: a combined experimental, theoretical and (ICSD & CSD) database study on the relationship between inorganic and organic units.
Samie, Ali; Salimi, Alireza; Garrison, Jered C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 11859–11877; doi:10.1039/d0dt01541e

data_7704992
_publ_section_title
;
 Coordination chemistry of mercury(ii) halide complexes: a combined
 experimental, theoretical and (ICSD &amp; CSD) database study on the
 relationship between inorganic and organic units.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11859
_journal_page_last               11877
_journal_paper_doi               10.1039/d0dt01541e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C30 H20 Hg I2 N4 O4'
_chemical_formula_sum            'C30 H20 Hg I2 N4 O4'
_chemical_formula_weight         954.89
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.81(3)
_cell_angle_gamma                90
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_cell_length_b                   5.382(3)
_cell_length_c                   15.592(11)
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_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      33.7
_cell_measurement_theta_min      2.4
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
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_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
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;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            yellow
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0023P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_gt                2599
_reflns_number_total             3555
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7704983--7704993.cif.'
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_cod_database_code               7704992
_shelx_shelxl_version_number     2018/3
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