Polymorphism and isomorphism in trans-bis(2,5-diiodopyridine)dihalocopper(ii) complexes: theoretical and crystallographic studies
Alwahsh, Manal I.; Awwadi, Firas F.; Kailani, Mohammed H.; New Journal of Chemistry 46 (2022) 19024–19035; doi:10.1039/D2NJ03373A

data_7061848
_publ_section_title
;
 Polymorphism and isomorphism in
 trans-bis(2,5-diiodopyridine)dihalocopper(ii) complexes: theoretical and
 crystallographic studies
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19024
_journal_page_last               19035
_journal_paper_doi               10.1039/D2NJ03373A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C10 H6 Cl2 Cu I4 N2'
_chemical_formula_sum            'C10 H6 Cl2 Cu I4 N2'
_chemical_formula_weight         796.21
_chemical_name_systematic
; 
 trans-dichloro-bis(2,5-iodopyridine)copper(II)
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_symmetry_cell_setting           monoclinic
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;
2020-10-11 deposited with the CCDC.	2022-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.012(3)
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_cell_length_a                   8.7666(4)
_cell_length_b                   13.2248(5)
_cell_length_c                   14.7942(5)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    293(2)
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_cell_volume                     1714.92(12)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_diffrn_ambient_temperature      293(2)
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_diffrn_radiation_source         'fine-focus sealed tube'
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CrysAlisPro, Agilent Technologies,
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(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.084
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_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.669
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_refine_ls_extinction_coef       0.00064(5)
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_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         1737
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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
'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                1483
_reflns_number_total             1737
_reflns_threshold_expression     >2sigma(I)
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'Adding full bibliography for 7061847--7061850.cif.'
_cod_database_code               7061848